Search

Crystalline ZnO offers an excellent host matrix to create a dilute magnetic semiconductor (DMS) owing to its facile Zn-atom substitution with the transition metal dopant atom. The exchange interactions between the spin of the dopant atoms and the carriers in the ZnO matrix results in the room-temperature ferromagnetic order in the entire lattice. In this work, we report on the enhanced solubility (doping) of Fe atoms in ZnO matrix. Zn1-x FexO DMS nanoparticles were synthesized with different doping concentrations (x = 0.01, 0.05, 0.20, 0.22, and 0.25) via a modified version of co-precipitation method, in which the precursors’ solution was heated at 60 ℃ during the stirring process. Only the wurtzite phase was obtained for all Zn1-x FexO samples in X-ray diffraction, and no secondary phase was observed, which supports the idea of an enhanced solubility limit of Fe doping up to 25%. A systematic broadening of the Raman characteristic peak at 525 cm−1 associated with Fe substitution across the entire range of doping accompanied with the suppression of ZnO peak at 371cm−1 and 435 cm−1, supporting the enhanced doping effect further. The bandgap exhibited a systematic trend — it first increased from 3.13 eV for undoped to 3.23 for x = 0.1 and dropped to the value of 2.94 for the highest concentration (x = 0.25) with few in band transitions for high doping. VSM results showed magnetic behavior for all the doped samples at room temperature.

Pure and Co/Al-codoped TiO2 nanoparticles (NPs) were synthesized by a co-precipitation method to fabricate a dilute magnetic semiconductor (DMS). Co2+ ions were used as sources of ferromagnetic (FM) properties, while the Al3+ ions were used to supply itinerant electrons. The hydrogenation effect was carried out at 400°C, 500°C, and 550°C. The samples were characterized by many techniques. It was established that the created FM properties could be boosted and controlled through the temperature of the hydrogenation (TH). When the temperature of hydrogenation was increased from 400 to 500°C, the Msat was increased by ~12 times and the Umag by ~660 times. Such great novel results were discussed and explained.

Co/Ga codoped CdO (CdO:Co:Ga) nanocomposite powders were synthesised by solvothermal technique. The present work aimed to fabricate a controlled dilute magnetic semiconductor (DMS) based on transparent conducting oxide (TCO-CdO), for the first time. As planned on the road map, the Co2+ ions were used to introduce stable ferromagnetic (FM) properties in the host CdO nanocrystals, while the Ga3+ ions were used to supply itinerant electrons to support/boost the created the FM. The samples were systematically characterised by several techniques; structural, optical, and magnetic. The crystalline structure was studied by the X-ray diffraction (XRD) method and analysed by the Rietveld refinement method. The optical properties were studied and analysed with the diffuse reflectance spectroscopy (DRS) method. The hydrogenation action was found to have a crucial effectiveness to generate FM properties. Therefore, the roadmap of the present work was to observe and measure the effect of the hydrogenation at different temperatures (TH) on the created FM parameters. It was found that the FM figure-of-merit and saturation magnetization increased by ~ 145% and 111%, respectively, with the increasing of TH by 50 °C (from 300 to 350 °C). These results were studied and discussed in details. In general, the magnetic properties of CdO:Co:Ga nanocomposite solid solution system were studied here for the first time and established that it could be used as a candidate for TCO-DMS applications.

The structural, electronic, and magnetic properties of 3d transition metal (TM) (TM = V, Cr, Mn, Fe, Co, Ni, and Cu)–doped boron phosphide nanotubes (BPNTs) in armchair (5, 5) form were performed using first principle calculations. The 3d TMs were replaced by B atomic position. It was found that there is a distortion around 3d TM impurities, with respect to the pristine BPNTs. All the doped structures, except Cu-doped BPNT, showed the magnetic behavior. Fe-, Co-, and Ni-doped are ferromagnetic metal whereas Cu-doped is nonmagnetic gapless. Moreover, the Cr- and Mn-doped behaved as magnetic semiconductors whereas Mn-doped BPNT has maximum magnetic moment. Furthermore, doping V in BPNT lead to the magnetic gapless or zero-gap semi-metal. The obtained property is useful for industrial applications, especially in spintronic devices.

ZnO dilute magnetic semiconductor (DMS) is one of the most promising materials for room temperature ferromagnetic applications. In this paper, Zn1-xMnxO (x = 0.00, 0.03, 0.06, and 0.09) samples were prepared through Mn-doped ZnO by using sol-gel method. And the intrinsic relationship between the point defects and magnetic properties were investigated. The hexagonal wurtzite structure of ZnO was confirmed by X-ray diffraction (XRD) measurement in all prepared samples. The morphological features of prepared samples were studied by scanning electron microscopy (SEM). The distribution of Mn element was analyzed by energy dispersive X-ray analysis (EDAX). The number of oxygen vacancies (Vo) is varied with increasing Mn content by X-ray photoelectron spectroscopy (XPS). A suitable Vo density in Zn1-xMnxO (x = 0.03) samples is considered to be important and has positive effect on the ferromagnetism. Magnetic properties were tested by vibrating sample magnetometer (VSM). The anti-ferromagnetism exchange interaction between Mn ions is the main reason to cause the diamagnetic properties.

The spin-polarized electronic band structures, density of states and optical and magnetic properties of dilute magnetic semiconductors (DMSs) Cd1−xMnxS with 6.25%, 12.5% and 25% concentrations of Mn have been studied by using ab initio calculations. The electronic band structures show half metallic ferromagnetic (HMF) behaviour with direct band gap at Γ symmetry point. The calculated values of band gaps are 0.8 eV, 0.99 eV, 1.3 eV and 1.5 eV for CdS, Cd0.9375Mn0.0625S, Cd0.875Mn0.1250S and Cd0.75Mn0.25S, respectively. The energy gap of CdS was found to increase by doping with transition metal impurity. The addition of the dopant atoms in CdS turns it into a p-type semiconductor. This half metallic character makes these compounds a potential candidate for spintronics applications. In optical properties, the role of Mn concentration on the absorption coefficient, optical conductivity, refractive index, extinction coefficient and dielectric function has been investigated. The total magnetic moment is found approximately 5.000 μB per dopant atom for Cd1−xMnxS (x = 6.25%, 12.5% and 25%). This value indicates that every Mn impurity adds no hole carriers to the perfect CdS crystal.

Ni-doped SnO2 dilute magnetic semiconductors were prepared by precipitation method. The obtained spherical nanoparticles are pure tetragonal rutile phase, and Ni ions promote the growth of SnO2 nanoparticles. The optical band gap energy of the SnO2 nanoparticles decreases from 3.14 to 2.84 eV when input x% Ni. The room-temperature photoluminescence (PL) spectra and X-ray photoelectron spectroscopy (XPS) confirm the existence of surface oxygen vacancies caused by the large specific surface area and the introduction of Ni ions. All the synthesized Ni-doped SnO2 nanoparticles achieve room-temperature ferromagnetism, with a saturation magnetization of up to 2.95 × 10−3 emu/g at a dopant concentration of 2%. The interaction between oxygen vacancies and Ni2+ realizes the magnetic transition of nanoparticles from diamagnetic to ferromagnetic.

Our aim in this paper is to study the influence of doping with transition metals (TM) on the physical properties of CdS. Thus, the structure stability, half-metallic ferromagnetic, and electronic properties of Cr-, V-, Mn-, Cu-, and Sc-doped CdS, at x = 0.0625 concentration have been investigated using first principle calculations based on the density functional theory (DFT). The all-electron full-potential linear Muffin-Tin orbital (FP-LMTO) method and the generalized gradient approximation (GGA) have been employed. The electronic properties indicate that the Cd0.9375Cu0.0625S and Cd0.9375Sc0.0625S compounds are magnetic degenerate semiconductors and the Cd0.9375Mn0.0625S compound is p-type magnetic semiconductor, while the Cd0.9375Cr0.0625S and Cd0.9375V0.0625S compounds are half-metallic ferromagnets. We have also found that the TM-3d states are responsible for the spin-polarization and the induction of magnetic moments in these compounds. Additionally, to explain the origin of half-metallic ferromagnetism, we have calculated the exchange splitting energy Δx(pd) and the exchange constants N0α and N0β. The calculated values suggest that the Cd0.9375Cr0.0625S and Cd0.9375VV0.0625S compounds may be useful for the development of spintronic devices.

The electronic and magnetic properties of the doped GeC by Cr and Mn are studied using the Koringa-Kohn-Rostoker (KKR) method combined with the coherent potential approximation (CPA). We have determined the nature of the forbidden band gap and investigated the metallic character when the doping is made by the chromium and the manganese. On the other hand, although the doping is above the percolation threshold, the total magnetic moment for Ge1 − 0.25TM0.25C is 0.491 and 0.67 μB for Cr and Mn, respectively. Besides, the polarization as well as the main responsible source of magnetism in the system is determined. Finally, using the mean field theory, the Curie temperature TC is estimated for different concentrations. It was found that the effect of doping with Mn had a significant impact on TC since it exceeded the room temperature. The findings of this work suggest GeC-based diluted magnetic semiconductors as potential materials for electronics applications.

In this paper, we investigated theoretically the spin-dependent transport of holes in heterostructures containing diluted magnetic semiconductor GaMnAs. Especially, we have addressed the transmission of holes through heterostructures based on single and double barriers within the mean field approximations. The diluted magnetic semiconductor acts as a barrier for spin-up holes and as a quantum well for spin-down ones. Our results show that the transmission depends on the temperature of the system and the number of the magnetic layers. For heterostructure with one magnetic layer, the spin-up transmission is suppressed for lower energies compared with the spin-down one. This suppressed transmission can be enhanced when we consider a heterostructure with additional magnetic layers. Furthermore, our findings indicate that the asymmetric heterostructure based on double magnetic layers presents a quite different transmission of holes compared with the symmetric one. These results can be useful to design and create spin filters based on magnetic and nonmagnetic semiconductors by tuning the temperature and the structural parameters.

Nickel and gallium ions doped/codoped CdO (CdO:Ni:Ga) nano-crystallites were synthesized by solvothermal technique. This investigation is aimed to study the influence of itinerant electrons on the generated magnetic properties in Ni-doped CdO nanopowder by co-insertion of Ga ions, as sources of itinerant electrons. It was studied and analyzed the incorporation style of the impurity ions (Ni2+/Ga3+) into the host CdO lattice. The crystalline structure of the samples was studied by the X-ray diffraction (XRD) technique and analyzed by using the Rietveld refinement method. The optical properties were studied and analyzed by using diffuse reflectance spectroscopy (DRS) method. The created magnetic properties of the doped samples were investigated to determine the influence of itinerant electron density of the nanocrystals. It was established that the figure-of-merit of ferromagnetic (FM) properties of CdO-Ni system was increased by ~ 140% with Ga co-insertion, which was attributed to the influence of itinerant electrons on the enhancing of the created FM in dilute magnetic semiconductors (DMS). In general, the magnetic properties of CdO:Ni:Ga nanocomposite system was studied here for the first time and established that it could be used as a candidate for TCO-DMS applications.

The effects of Zn/O vacancy (VZn/VO) and different proportions of Li/VZn on the magnetism of Li-doped ZnO are analyzed through first-principle calculation by using generalized gradient approximation+ U (GGA + U) under density functional theory. Results reveal that Li-doped ZnO with VZn can realize ferromagnetic long-range order and has a Curie temperature above room temperature. Under different proportions of Li/VZn (i.e., 1:1, 1:2, and 2:2) in ZnO (2 × 2 × 4), the doping system containing 2Li/2VZn (Zn28Li2O32) shows the greatest magnetic moment and the smallest differential charge density. These characteristics pave the way for enhancing the magnetic properties of dilute magnetic semiconductors. The oxygen atoms in Zn28Li2O32 show acceptor and donor characteristics and exist in the forms of itinerant electrons (O1−) and local electrons (O2−), which have different effects on Zn28Li2O32 magnetism. The spin-polarization double-exchange effect among the unpaired itinerant electron (O1−) orbit, local electron (O2−) orbit, and unpaired Zn-3d electron orbit is the origin of magnetism for Li-doped ZnO with VZn. By contrast, the doping systems of Li-doped ZnO with VO are nonmagnetic, rendering such systems inapplicable.

In this paper, we discover the structural, electronic, and magnetic properties of Mn-doped (6.25 and 12.5%) and Mn-C-codoped wurtzite AlN with the presence of nitrogen vacancy. These properties have been investigated using density functional theory implemented in Quantum ESPRESSO package. AlN doped and codoped were optimized by using Broyden-Fletcher-Goldfarb-Shanno (BFGS) approximation. The electronic and magnetic properties are determined by the total and partial density of states. The presence of impurities and nitrogen vacancy induces magnetic properties, indicating that these materials are good candidates for electromagnetic and spintronics applications. Our results are in good agreement with experimental and other theoretical studies. We can conclude from this study that this material can be used as diluted magnetic semiconductors.

The magnetic properties of the dilute magnetic semiconductor (DMS) are due the existence of two competing interactions, a direct ferromagnetic interaction and an indirect antiferromagnetic interaction. This is well established in the Zn1-xMnxO DMS, but is controversy in the Zn1-xCoxO DMS. To gain insights, a series of Co-substituted ZnO NRs (x = 0, 0.01, 0.02, 0.03, 0.04, and 0.05) have been fabricated using a low-temperature hydrothermal method. The magnetization of these Co-doped ZnO NPs was measured with a vibrating sample magneto-meter. Expressing the magnetization results in units of Bohr magnetons per Co ions, it is found that the ferromagnetic contributions become more dominant as more magnetic Co ions are doped into the ZnO NPs. X-ray diffraction, energy dispersive X-ray, scanning electron microscopy, and photoluminescence measurements were done to characterize the Co:ZnO NPs.

Magnetism sources of Fe doping and O vacancies, which coexist in the presence of rutile TiO2, are controversial and require a resolution. The effects of Fe doping and point defect on the magnetism of rutile TiO2 were studied using geometry optimization and energy calculation based on the first principle generalized gradient approximation + U method (GGA+U) of density functional theory. Fe/Vo ratio is 1:1 in rutile TiO2. The next closest distance between Fe and Vo is 0.04082 nm. The formation energy of the doping system is the smallest. This doping system has the highest stability. The coexistence of Fe doping and O vacancy achieved ferromagnetic long-range order. The different ratios of Fe/Vo are 1:1, 1:2, 2:1, and 2:2. The magnetic properties of the doping system are significantly different. At a ratio of 2:1, the magnetic moment is the largest among all doping systems. Moreover, the Curie temperature of the doping system can be higher than room temperature. These findings can obtain dilute magnetic semiconductors with potential application value. At a Fe/VO ratio of 2:2, the Ti14Fe2O30 system produces a half-metallic property of 100% electron spin polarizability. This is the most valuable application for designing and preparing novel spintronic injection source dilute magnetic semiconductors. The magnetic source is mainly mediated by the holes generated by Fe doping and O vacancy complexes, thereby causing the spin polarization double exchange effect on the electron of Ti–3d orbital atoms near the O vacancy, O–2p electron orbital, and Fe–3d electron orbital. This feature is consistent with the following theories: the mean field approximation and the double exchange mechanism theories.

The electronic structures and magnetic properties of (Mn, Ga) co-doped SnO2 are studied by the first-principles calculations in full-potential linearized augmented plane wave formalism within generalized gradient approximations. We found that the doped system favors the ferromagnetic state and room-temperature ferromagnetism can be expected in it. The origin of ferromagnetism can be attributed to p-d exchange interactions as Mn-O-Mn. Ga acts as acceptor in (Mn, Ga) co-doped SnO2 host and can donate one hole, increasing the carrier concentration and thus leading to a more stable ferromagnetic state. These results suggest a recipe obtaining promising dilute magnetic semiconductor by doping nonmagnetic elements in SnO2 matrix.

We investigated the effects of Fe doping and point defects (oxygen and tin vacancies, VO and VSn, respectively) on the ferromagnetism of SnO2 through first-principles calculations by using generalized gradient approximation + U under density functional theory. Calculation results show that Fe-doped SnO2 with VO or VSn exhibit long-range ordered ferromagnetism and Curie temperature above room temperature. The system has different magnetic properties with different doping modes, which are beneficial to the magnetic adjustment of dilute magnetic semiconductor (DMS). The double-exchange effects among the electrons of O–2p and Fe–3d states are the origin of ferromagnetism in Sn15FeO31. Similarly, ferromagnetism in Sn14FeO32 is derived from the double-exchange effects among the electrons of O–2p and Fe–3d states. These effects are produced by hole carriers after complexes form by Fe doping and VO or VSn. Simultaneously, Sn14FeO32 shows a half-metallic behavior, thus resulting in 100% conduction hole polarizability, which is highly beneficial to DMSs as a hole-injection source. Moreover, results also show that the decreased distance between Fe and vacancies (VO or VSn) lowers formation energy and thus increases the system stability.

The structural, Hall effect, electronic transport, and magnetic properties of Ge0.96−xBixFe0.04Te epitaxial thin film as prepared by pulsed laser deposition technique were reported. X-ray diffraction patterns including linear scans and phi scans confirmed that all films are high quality epitaxy and crystallinity. With the substitution of high valence Bi for Ge element, we found that the previous carriers of hole were changed to electron, which was testified by the negative slopes obtained from the measurements of Hall effect under different temperatures. The electronic transports show a typical semiconductor behavior and can be understood by the small polaron hopping model because the lattice distortions increase the electron-phonon interaction. An obvious ferromagnetic properties occur in the high Bi-doping Ge0.64Bi0.32Fe0.04Te rather than in that with low Bi-doping concentration, indicating that the ferromagnetic establishment is entirely dependent on carrier’s transmissions. The first-principles calculation performed on this system also reveals that the ferromagnetic state exactly exists in the present n-type diluted magnetic semiconductors with Bi co-dopants.

The effects of different doping proportions of Co doping and oxygen vacancies (VO) on the ferromagnetism of zinc oxide (ZnO) are controversial. To solve this problem, we investigated the effects of Co doping and point defects (VO, VZn, Hi, and Zni) on the ferromagnetism of ZnO through first-principle calculations by using generalized gradient approximation + U (GGA + U) under density functional theory. Results show that the closer the distance between Co and vacancies (VO or VZn), the lower the formation energy and the more stable the system will be. Co-doped ZnO with VO or VZn exhibits long-range ordered ferromagnetism and Curie temperature above the room temperature. Especially, Co-doped ZnO with VZn shows a half-metallic behavior, resulting in 100% conduction hole polarizability, which is highly beneficial for dilute magnetic semiconductors (DMSs) as a hole injection source. The ferromagnetism of Zn14CoO16 is caused by the double exchange effects among the electrons of the O–2p, Co–3d, and Zn–3d orbits mediated by the hole carriers after complexes were formed by the Co doping and Zn vacancy. Similarly, the origin of ferromagnetism in Zn15CoO15 is derived from the double exchange effects among the electrons of O–2p, Co–3d, and Zn–4s states mediated by the electron carriers after complexes were formed by the Co doping and O vacancy. In addition, the result shows that Co-doped ZnO with interstitial H (Hi) or Zn (Zni) is unfavorable for ferromagnetism and should be avoided experimentally.

The creation of diluted magnetic semiconductors (DMSs) at lower dimensions that exhibit room temperature ferromagnetism (RTFM) has been given immense significance for the fabrication of a new class of spintronic devices through utilizing spin degrees of freedom besides charge nature of electrons. In this view, nanocrystals of ZnS doped with 4% concentration of Fe, Co, Ni, Cr, Mn, Sr, Cu, and Ce have been synthesized at room temperature (RT) by chemical co-precipitation method. The samples were examined by various characterization techniques like energy dispersive spectroscopy (EDS), X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM), vibrating sample magnetometer (VSM), and photoluminescence (PL). EDS spectra revealed the existence of parent elements in the prepared samples. XRD characterization disclosed hexagonal structures of nanocrystals, and no secondary phases were observed in all the samples except for Cu and Ni doped ZnS. FTIR data confirmed the proper substitution of dopants in the host lattice as all the graphs have almost same stretchings. The magnetic nature of each sample was evaluated from M-H graphs of VSM, and it corroborated the transition of magnetic properties due to doping. Pristine ZnS showed diamagnetic nature, while Fe and Sr doped ZnS evinced strong ferromagnetic and anti-ferromagnetic properties, respectively. Photoluminescence studies on Ce, Sr and Mn doped ZnS samples revealed strong emission peaks with enhanced luminescence properties compared to bare ZnS. Cu, Cr and Mn doped ZnS exhibited a red shift in emission wavelengths, whereas Co doped ZnS showed emission peak shifted towards the blue region as compared to the host lattice.

In this paper, undoped and Fe-doped ZnO nanorod arrays were grown on glass substrate by a facile hydrothermal method. Structural, optical, and magnetic properties of the prepared nanorods were investigated. Structural investigation clearly showed that the prepared nanorods had single phase wurtzite structure without any secondary phases and the prepared undoped and Fe-doped nanorods were grown vertically. The optical characterization revealed that the optical band gap of ZnO nanorods was decreased by increasing the value of Fe concentration. Furthermore, the formation of diluted magnetic semiconductor nanorod arrays was verified. The origin of room temperature ferromagnetism is explained by the bound magnetic polaron concept.

The overall aim of this study is to investigate theoretically the structural, electronic, and magnetic properties of calcium sulfide (CaS) doped with chromium (Cr) impurity, in order to conduct a new search dilute magnetic semiconductors (DMS) suitable for different applications in electronics and spintronics. For measuring, the physical property of this compound is implemented using the first principles approach employed in WIEN2K code. The structural characteristics are optimized using the Generalized Gradient Approximation established by Perdew-Burk-Ernzerhof (PBE-GGA). We calculate and minimize the total energy of the three ternary compounds (Ca0.75Cr0.25S, Ca0.50Cr0.50S, and Ca0.25Cr0.75S) in the paramagnetic (PM), ferromagnetic (FM), and antiferromagnetic (AFM) phase. We find all compounds stable in (FM) structure, whereas the modified Becke and Johnson local density approximation (mBJ-LDA) functional has been employed to evaluate the electronic and magnetic properties. Based on our findings, indicate that this system revealed a half-metallic ferromagnetic behavior with half-metallic gap (HM) and 100% spin-polarized at the fermi level for all chromium (Cr) concentrations. This advantageous set of properties is due to the half-metallic behavior, where the majority spin and minority spin exhibit metallic and semiconducting behaviors respectively. The chromium atom is the most important source of the total magnetic moment in these compounds (4 μβ) by comparison with magnetic moments produced by Ca and S atoms, which have minor contribution. Finally, our prediction results require an experimental confirmation in the future.

The magnetism sources and magnetic mechanism of Ag doping and point defect, which coexist in the presence of ZnO, are frequently controversial. To solve these problems, the effects of Ag doping and Zn or O vacancy on the magnetism of ZnO were investigated using geometry optimization and energy calculation according to the first-principles generalized gradient approximation + U (GGA+U) method of density functional theory. Results revealed that the system which Ag doping and Zn vacancy coexists in ZnO could achieve room-temperature ferromagnetism. This system had an extremely high spin polarization, which was advantageous for the spin electron injection sources applied in dilute magnetic semiconductors. Result also revealed that the magnetism of Zn14AgO16 was caused by the electron hybrid coupling effects among the O-2p, Ag-4d, Ag-5s, and Zn-4s orbits. And these effects were produced by the hole carriers after complexes were formed by the Ag doping and Zn vacancy. With regard to the most stable structure of the ground state, all doping systems which Ag replacing Zn and O vacancy coexisted in ZnO and those which Ag replacing Zn, interstitial Ag, and O vacancy coexisted in ZnO were all non-magnetic. Thus, these doping systems were unsuitable for dilute magnetic semiconductors. By contrast, the doping systems of interstitial Ag and Zn vacancy were magnetic, although the magnetism was relatively weak, thus rendering such systems inapplicable as well.

The electronic band structure and related band parameters such as, lattice parameters, energy band gaps, density of states and magnetic moment of Zn1−xMnxO ternary system in the hypothetical hexagonal wurtzite structure have been investigated. The calculations are performed using a full-potential linearized augmented plane wave method based on density functional theory in the generalized gradient approximation of Perdew-Burke-Ernzerhof. The evolution of the features of interest with increasing the Mn doping concentration from 0 to 1 in the ZnO structure has been examined and discussed. Our findings show that the behaviour of all studied band parameters with respect to the alloy composition x is consistent with those reported experimentally in the literature. The present study may be useful for spintronics applications.

Cadmium oxide codoped with Al and Gd ion powders was synthesised by thermal codecomposition of a mixture of complexes of cadmium acetate dihydrate, gadolinium acetate hydrate, and aluminum nitrate nonahydrate. The mass ratio of Al/Cd was fixed while the mass ratio of Gd/Cd varied systematically. The purpose of the present study is to synthesise and study the transparent conducting oxide (TCO) CdO powder having room-temperature ferromagnetic (RT-FM) properties. To realize that purpose, the synthesised Al/Gd-codoped CdO powder was annealed under hydrogen gas with certain conditions. The X-ray diffraction (XRD) method confirmed the formation of a single nanocrystalline structure; thus, both Al/Gd ions were incorporated into CdO lattice forming solid solutions. Magnetic measurements revealed that some of the doped CdO powders gained paramagnetic (PM) properties where the susceptibility increases with increasing dopant Gd content; the measured effective magnetic moment of dopant Gd3+ was around 8 μB. Furthermore, the magnetic energy of the created RT-FM of the codoped CdO samples by hydrogenation was found to be dependent on the Gd% doping level. For hydrogenated CdO powder doped with 3% Gd, the coercivity (Hc) was 195.9 Oe, the remanence (Mr) was 0.77 memu/g, the saturation magnetisation (Ms) was 5.05 memu/g, and the energy product (Um) was 150.6 merg/g. Thus, the possibility of production of TCO CdO with RT-FM, where magnetic characteristics can be tailored by doping and post treatment under H2 gas, was proven. Thus, a new potential candidate to be used as a dilute magnetic semiconductor (DMS) was successfully synthesised.

Using the first-principles calculations with the full potential linear muffin–tin orbital (FP-LMTO) method, we investigated the structural, electronic, and magnetic properties of Zn1−xCrx(S,Se)-diluted magnetic semiconductors (DMSs) in wurtzite structures with varying concentrations (x = 0.0625, x = 0.125, and x = 0.25) of Cr. The electronic properties indicated that Zn1−xCrx(S,Se), in all concentrations, exhibited half-metallic ferromagnetic (HMF) behavior with spin polarization of 100%. The density of states showed a hybridization between the p(S, Se) and 3d(Cr) states, which created an antibonding state in the gap that stabilized the ferromagnetic ground state linked to the double-exchange mechanism. Therefore, these compounds are highly likely candidates for spintronic applications.

A series of six samples with a general formula Ti0.9Fe0.1−xCoxO2 (x = 0.0, 0.02, 0.04, 0.06, 0.08, and 0.1) has been synthesized by solid-state reaction method at annealing temperature of 1150 ∘C for 2 hours. The synthesized samples have been characterized by X-ray diffractometer, Raman spectroscopy, scanning electron microscopy, EDX, vibrating sample magnetometer, and ultraviolet-visible spectroscopy to investigate structural, defective, morphological, elemental, magnetic, and optical properties. Structural analysis revealed dominant structure of rutile with a minor peak of hematite and anatase. An intensity loss and peak broadening of TiO2 (rutile) vibration lines has been observed from Raman analysis. Magnetic characterization showed ferromagnetic behavior at room temperature. Optical characterization revealed blue shift in band gap energy with increasing amount of Co concentration.

The effects of La doping with and without vacancies on the magnetism of a ZnO(0001)–Zn polar surface were studied using the generalized gradient approximation + U (GGA + U) method of density functional theory to determine the magnetism source of La-doped ZnO. Results revealed that La doping with O vacancy did not cause ZnO ferromagnetism, but La-doped ZnO with Zn vacancy was ferromagnetic. The net magnetic moment was primarily related to the unpaired electron amount of the O 2p state and slightly modified by orbital and anomalous magnetic moments. The anomalous magnetic moment originated from the radiating magnetism moment via quantum electrodynamics and was confirmed to exist via theoretical calculations of magnetism. Formation energy showed that La doping easily generated Zn vacancies in ZnO, but magnetic quenching occurred when the ratio of La ions to Zn vacancies was 2:1. The unpaired O 2p electrons induced by Zn vacancies were the magnetism source of La-doped ZnO. Moreover, the Curie temperature of La-doped ZnO with Zn vacancy reached room temperature. Results showed that the ZnO(0001)–Zn polar surface can be utilized as the surface of ZnO-based diluted magnetic semiconductors because of its unipolarity.

In this paper, we have investigated the structural, electronic, and magnetic properties of magnesium selenium (MgSe) doped with transition metal manganese (Mn) impurity in the cubic diluted magnetic semiconductor (DMS) zinc blende structure. The compounds which we are interested are as Mg1−x Mn x Se where x change between 0 and 1 by step 0.25. All properties are studied, using first-principles calculation of density functional theory under the framework of the full-potential linearized augmented plane waver (FP-LAPW). In our study, we employed the Wu-Cohen generalized approximation (WC-GGA) to optimize the crystal structure, whereas Tran-Blaha modified Becke-Johnson potential (TB-mBJ) as a new functional was applied to compute the electronic and magnetic properties in order to get some better degree of precision. The electronic band structures and density of state plots reveal ferromagnetic semiconducting behavior in these compounds, and the exchange constants N 0 α and N 0 β are calculated to validate the effects resulting from exchange splitting process. Moreover, for each concentration x, the value of total magnetic moment has been estimated to equal to 5 μ B. The important magnetic moments values obtained in these compounds indicate the potential for their use in spintronic devices.

The doping effect of aluminum arsenide (AlAs) with 3d (TM = V, Cr, and Mn) of transition metal impurities gives new materials called diluted magnetic semiconductors, which have interesting electronic and magnetic properties for spintronics applications. We have used the full-potential linearized augmented plane wave (FP-LAPW) method to calculate the electronic band structures and magnetic properties of Al1−x TM x As at low concentration x = 0.0625 of transition metal (TM = V, Cr, and Mn) atoms. We have found that the majority-spin states of Al0.9375 TM 0.0625As compounds are metallic due to large p-d hybridization between 3d levels of TM and the 4p levels of As around Fermi level, whereas the minority-spin states have semiconductor character. These compounds exhibit a half-metallic behavior with spin polarization of 100%, where the ferromagnetism is originated from double-exchange mechanism. Therefore, Al0.9375 TM 0.0625As (TM = V, Cr, and Mn) materials seem to be good candidates for spin injection in the field of spintronics applications.

First-principles density functional calculations on the new class of diluted magnetic semiconductor $A_{1-x}^{III}{Mn}_{x}B^{VI}$ In1−x Mn x S for x = 0.25 and 0.5 are investigated to study the structural, electronic, and magnetic properties, employing the full-potential linearized augmented plane wave method. Electronic band structures and density of states revealed a half-metallic character of In1−x Mn x S and show the stability of anti-ferromagnetic states as compared with ferromagnetic states. The calculated exchange constants J dd are in good agreement with experimental and theoretical results on magnetic properties of single crystalline $\mathrm {A}_{1-x}^{\text {III}}{\text {Mn}}_{x}\mathrm {B}^{\text {VI}}$ in the anti-ferromagnetic case. Our predicated calculations on the s,p-d exchange constants N 0 α and N 0 β show that they are lower than in $\mathrm {A}_{1-x}^{\text {II}}{\text {Mn}}_{x}\mathrm {B}^{\text {VI}}$ DMS. The local environment is found tetrahedral as in the II–VI DMS and other (III,Mn) VI compounds. The total magnetic moment for In1−x Mn x S for different concentrations is in accordance with the exact value 5 μ B and comes mainly from impurity Mn. The local magnetic moments of Mn ions are reduced from their free space charges values due to the p-d hybridization which produces small magnetic moments on the nonmagnetic In and S sites. The Curie temperature of In1−x Mn x S is calculated within the mean field approximation and compared with other DMS systems.

Nowadays, oxide-based diluted magnetic semiconductor nanoparticles are the most reliable compounds, wherein they accommodate both spin as well as charge of the electron in single domain, means most preferable for the fabrication of spintronic devices. In this view, we report on new Ce1−xNixO2 (x = 0.00, 0.02, 0.04, 0.06, and 0.08) nanoparticles prepared by precipitation method via polyethylene glycol as a surfactant. XRD analysis revealed that all the synthesized nanoparticles were crystallized in distinct FCC fluorite structure as that of CeO2 host lattice. Transmission electron microscopy analysis confirmed that all the synthesized samples were in spherical shape with average particle size of 8–10 nm, which is well concord with the grain size estimated from the Scherrer formula. The vibrating sample magnetometer evaluations suggested that pristine host lattice shows signals of paramagnetism; meanwhile, Ni substitution CeO2 nanoparticles exhibits strong ferromagnetism at room temperature. Particularly, 4% Ni-doped CeO2 samples shows enhanced ferromagnetism and which is suppressed with raising dopant concentration. The perceived magnetization with respect to the Ni dopant concentration is well anticipated by F-center exchange mechanism. We expect that the observations in this research suggest suitable path for preparing of various oxide-based diluted magnetic semiconductor nanoparticles and their applications in fabrication of spintronic devices.

In the era of modern technology, the development of spintronic devices using diluted magnetic semiconductor nanoparticles has drawn significant attention from the world researchers. In this work, we report on novel Cu1−x Mn x S (x = 0.00, 0.01, 0.03 and 0.05) compounds synthesized at room temperature through a simple precipitation method via EDTA as a capping agent. XRD patterns suggested that the entire synthesized nanoparticles exhibit covellite-phase hexagonal configuration like CuS. Reflectance measurements indicated energy band gap reduction by augmentation of Mn content. Photoluminescence spectra of prepared nanoparticles showed strong blue, green and weak yellow emissions at 471, 533 and 583 nm, respectively. The room-temperature VSM measurements suggested that bare CuS showed a diamagnetic nature, while Mn-doped CuS nanoparticles exhibited paramagnetism, which is enhanced with increasing Mn dopant concentration.

The half-metallic ferromagnetic behavior of rare-earth nitride Gd0.95 TM0.05N (TM = Ti, V, Cr, Mn and Co), based on diluted magnetic semiconductors (DMSs), is investigated using the Korringa–Kohn–Rostoker (KKR) method combined with the coherent potential approximation (CPA) within a framework of density functional theory (DFT). The energy difference between the ferromagnetic and disorder local moment states has been evaluated. The exchange interactions obtained from first-principles calculations resulted in ferromagnetic states with Curie temperatures within the ambient conditions. Moreover, the optical absorption spectra obtained by ab initio calculations confirm the ferromagnetic stability based on the charge state of magnetic impurities.

We have investigated in this work the physical, optical, electronic, and the magnetic behavior (Curie temperature, magnetic moment) of Zn.1-x.MxO (M = Fe 5%, Co 1%, Cr 5%, and Mn 5%), diluted magnetic semiconductors (DMSs). The samples were deposited on glass substrate by the spray pyrolysis technique, and the results of the x-ray diffraction (XRD) of the prepared substrates was used to prove the incorporation of the dopants into the ZnO lattice host; the ferromagnetic and the antiferromagnetic state competitions and their effects on the physical, magnetic, and optical properties, were investigated. The electronic structure and magnetic properties of transition metal (TM) defects, were investigated in detail, by using the Korringa–Kohn–Rostoker (KKR) method combined with the coherent potential approximation (CPA). As a result, doping by TM impurities induce the ferromagnetism with different competitions between the ferromagnetic and antiferromagnetic states, which affects the physical properties of the TM (Fe, Fe/Co, Cr, and Mn)-doped ZnO, with a Curie temperature closer to room-temperature ferromagnetic.

Pure and aluminium-doped tin oxide (SnO2) nanoparticles have been successfully synthesized by a sol-gel method. The paper mainly reports an investigation on the effect of a non-ferromagnetic dopant (aluminium) on the magnetic properties of SnO2 nanoparticles. The structural and optical properties were also examined. The as-prepared nanoparticles were characterized using X-ray diffraction (XRD), thermogravimetric analysis/differential scanning calorimetry (TGA/DSC), high-resolution transmission electron microscopy (HRTEM), Fourier transform infrared spectroscopy (FTIR), UV-vis spectroscopy and magnetic characterization using a vibrating sample magnetometer (VSM). XRD data revealed the SnO2 phase formation for all the samples, indicating that the growth technique was efficient in diluting aluminium ions in the SnO2 lattice. All the samples exhibited peculiar room-temperature ferromagnetic behaviour. The origin of ferromagnetism in the samples lays around the Al–SnO2 interfaces and vacancy defects.

This paper studies the first-principles calculations of the effect of hydrostatic pressure on the structural, electronic and magnetic properties of Ga0.75Cr0.25As dilute magnetic semiconductor in zb (B3) phase. High-pressure behaviour of Ga0.75Cr0.25As has been investigated between 0 and 100 GPa. The calculations have been performed using DFT as implemented in code SIESTA using LDA + U as an exchange-correlation (XC) potential. The study of band structures shows half-metallic ferromagnetic nature with 100% spin polarization. Under application of external pressure, the valence band and conduction band are shifted from their positions which lead to modification of electronic structure.

The geometrical structure of CdSe was optimized by using the ultrasoft pseudopotential method of a total energy plane wave based on density functional theory. The band structure, density of states, and optical properties were calculated and discussed in detail. The Mn-doped CdSe is found to be a half-metallic ferromagnet with 100% carrier spin polarization at the Fermi level. At a Mn concentration of 12.5%, the calculated total energy of the spin-polarized state is 614 meV lower than that of the nonspin-polarized state. The net magnetic moment of 5 μ B is found per supercell for 12.5% Mn-doped CdSe. The estimated Curie temperature of 748.6 K for Mn-doped CdSe is above room temperature. The ferromagnetic ground state in Mn-doped CdSe can be explained in terms of the p − d hybridization mechanism. These results suggest that Mn-doped CdSe may present a promising dilute magnetic semiconductor, and may have potential applications in the field of spintronics.

The electronic structure and magnetism of a series of 111-type diluted magnetic semiconductors Li(Zn,TM)P (TM = V, Cr, Mn, Fe, Co, and Ni) are investigated on the basis of density functional theory. Our results indicate that V-, Cr-, Mn-, and Fe-doped LiZnP are magnetic while Co- and Ni-doped LiZnP systems show no magnetisms. But all TM-doped LiZnP systems prefer antiferromagnetic behavior by magnetic coupling calculations. In contrast, V/Li- and Cr/Li-codoped LiZnP prefer ferromagnetic ordering, and Mn/Li-, Fe/Li- and Co/Li-codoped LiZnP display antiferromagnetic spin ordering. Hence, Li dopant is very vital for the ferromagnetic formation of Li(Zn,TM)P materials. It is revealed that the magnetic moments come mainly from the TM 3d orbitals. The ferromagnetic coupling between the TM atoms is explained by through-bond spin polarization. Our work demonstrates that the magnetic properties of Li(Zn,TM)P can be mediated by doping different TM atoms. These results may provide theoretical guidance for further experimental research on DMS.

We have studied the first-principle calculations of the effect of hydrostatic pressure on the structural, electronic, and magnetic properties of Cd1−x Z x X (Z = Cr, Mn; X = S, Se) DMS in zb (B3) phase. High-pressure behavior of these compounds have been investigated between 0 and 100 GPa The calculations have been performed using density functional theory (DFT) as implemented in code SIESTA using LDA as exchange-correlation (XC) potential. Study of band structures shows half-metallic ferromagnetic nature with 100 % spin polarization. Under application of external pressure, the valence band and conduction band are shifted from their positions, which lead to modification of electronic structure.

First-principle calculations are employed by means of an all-electron full-potential linearized augmented plane wave to investigate the electronic structure and magnetic properties of AlP, AlAs, GaP, GaAs, InP, and InAs-based dilute magnetic semiconductors (DMS) with Sr impurities. It is shown that, in all the cases the ferromagnetic phase is energetically favored with respect to the paramagnetic one. In addition, these alloys are found to be half-metallic ferromagnets with a net total magnetic moment of 1.00 μ B when they assume the zinc-blende structure at the equilibrium lattice constant. Ferromagnetism is induced by the spin polarization of the p shells of anions; the magnetic moment mainly comes from anion atoms surrounding the dopant atom, which is different from conventional DMS. These theoretical results make these materials interesting candidates for spin injection in spintronic devices.

Half-metallic ferromagnetism in the Ga1 − xCr x N compound at different concentrations, x = 25, 12.5 and 6.25 %, have been investigated using density functional theory as implemented in code Spanish Initiative for Electronic Simulations with Thousands of Atoms (SIESTA) using LDA + U as exchange-correlation (XC) potential, to find out the possibility of new diluted DMSs. The outcomes reveal that transition metal atom (Cr) doping in GaN induces ferromagnetism. The 3d levels of the TM ion originate a half-metallic gap at the Fermi level in the majority spin channel for all concentrations. Moreover, diluted magnetic semiconductor compounds retain the half-metallic nature at all concentrations, i.e., x = 0.25, 0.125 and 0.0625, with 100 % spin polarization at the Fermi level (E F). The total magnetic moment of these compounds is due to Cr-3d states, and the existence of a small magnetic moment on Ga and N, non-magnetic atoms, for all doping concentrations is a consequence of p-d hybridization of Cr-d and N-p states. The calculated values of s-d exchange constant N α and p-d exchange constant N βconfirm the ferromagnetic character of the Cr-doped GaN compound.

An effort was made to develop semiconductor oxide-based room temperature dilute magnetic semiconductor (DMS) thin films based on wide band gap and transparent host lattice with transition metal substitution. The Sn $_{\mathrm {1}-x}$ Ni $_{x}\textit {O}_{\mathrm {2}}$ ( $x\,= \mathrm {0.00, 0.03, 0.05, 0.07, 0.10, and \,0.15}$ ) thin film samples were prepared on glass substrates by flash evaporation technique. All the samples were shown single phase crystalline rutile structure of host SnO $_{\mathrm {2}}$ with dominant (110) orientation. The Ni substitution promotes reduction of average crystallite size in SnO $_{\mathrm {2}}$ as evidenced from the reduction of crystallite size from 40 (SnO $_{\mathrm {2}}$ ) to 20 nm (Sn $_{\mathrm {0.85}}$ Ni $_{\mathrm {0.15}}\textit {O}_{\mathrm {2}}$ ). In the energy dispersive spectra as well as X-ray photoelectron spectra of all the samples show, the chemical compositions are close to stoichiometric with noticeable oxygen deficiency. The crystalline films were formed by coalescence of oval-shaped polycrystalline particles of 100 nm size as evidenced from the electron micrographs. The energy band gap of DMS films decreases from 4 (SnO $_{\mathrm {2}}$ ) to 3.8 eV (x $=$ 0.05) with increase of Ni content. The magnetic hysteresis loops of all the samples at room temperature show soft ferromagnetic nature except for SnO $_{\mathrm {2}}$ film. The SnO $_{\mathrm {2}}$ films show diamagnetic nature and it converts into ferromagnetic upon substitution of 3 % Sn $^{\mathrm {4+}}$ by Ni $^{\mathrm {2+}}$ . The robust intrinsic ferromagnetism (saturation magnetization, 21 emu/cm $^{\mathrm {3}}$ ). Further increase of Ni content weakens ferromagnetic strength due to Ni-O antiferromagnetic interactions among the nearest neighbour Ni ions via O $^{\mathrm {2-}}$ ions. The observed magnetic properties were best described by bound magnetic polarons model.

Magnetic and magneto-transport properties of thin layers of the (Ga,Mn)(Bi,As) quaternary dilute magnetic semiconductor grown by the low-temperature molecular-beam epitaxy technique on GaAs substrates have been investigated. Ferromagnetic Curie temperature and magneto-crystalline anisotropy of the layers have been examined by using magneto-optical Kerr effect magnetometry and low-temperature magneto-transport measurements. Postgrowth annealing treatment has been shown to enhance the hole concentration and Curie temperature in the layers. Significant increase in the magnitude of magnetotransport effects caused by incorporation of a small amount of Bi into the (Ga,Mn)As layers revealed in the planar Hall effect (PHE) measurements, is interpreted as a result of enhanced spin-orbit coupling in the (Ga,Mn)(Bi,As) layers. Two-state behaviour of the planar Hall resistance at zero magnetic field provides its usefulness for applications in nonvolatile memory devices., Comment: 10 pages, 3 figures, to be published in the Proceedings of ICSM-2016 conference

By means of the first-principles coherent potential approximation within the KKR method, we have investigated the magnetism and electronic structure of Mn-doped YCrO3. Compared with undoped YCrO3, the Mn-doped YCrO3 has an enhancement of magnetic moment value, which is likely to originate from carrier-mediated exchange of the half-metallic semiconductor. Total energy calculations show that for doping concentrations (5, 10, and 15 %), ferromagnetic state is more favorable than the ferrimagnetism state, while for YCrO3 with a high doping of Mn (20 %) has a stable ferrimagnetic ground state and the total magnetic moment weakens. The calculated magnetic moment of YCrO3 doped with Mn mainly originates from transition metal Mn and Cr atoms with a little contribution from O atoms due to the hybridization between 3d electrons and O 2p electrons. Electronic structure indicates that Mn-doped YCrO3 shows a half-metallic behavior. Our results could be potentially useful to design a promising dilute magnetic semiconductor for the applications in the field of spintronics.

Nanocrystalline undoped and doped (10 at. % Co and Mn) zinc oxide diluted magnetic semiconductors (DMSs) were synthesized at relatively low temperatures (∼ 300 ∘C) via a facile polyvinyl alcohol (PVA) gel route. The highly crystalline samples were characterized by X-ray diffraction (XRD), transmission electron microscopy (TEM), and magnetization measurements. The XRD data were analyzed using the Rietveld refinement technique and were found to crystallize in the hexagonal wurtzite structure without impurities. The crystallite sizes of samples annealed at 600 ∘C were found to be in the range of 30–50 nm, which concurred with the TEM results. Magnetization measurements showed that Co-doped and Mn-doped ZnO exhibits weak ferromagnetic behavior at room temperature. The results showed that PVA gel synthesis is an efficient way to prepare DMS materials with reduced time and energy consumption, and may open up new possibilities for the synthesis of high-quality DMS materials.

In this work, pure and Fe-doped ZnO were investigated in both experimental and theoretical aspects. The Zn1-x Fe x O (x=0.000, 0.0625, and 0.125) nanoparticles were prepared by a combustion method. The crystal structures were characterized by the X-ray diffraction (XRD) and selected area electron diffraction (SAED) analysis, morphology by the scanning electron microscope (SEM) and transmission electron microscopy (TEM) techniques, elemental analysis or chemical characterization by energy-dispersive X-ray spectroscopy (EDS or EDX), magnetic behavior by vibrating sample magnetometer (VSM), and optical band gap by ultraviolet-visible (UV-Vis) spectroscopy. In the first principle calculation, the structural properties, density of states (DOS), electronic band structure, and magnetic property of pure ZnO and Zn1-x Fe x O have been investigated by means of density functional theory with local density approximation (LDA), general gradient approximation (GGA), as well as LDA and GGA with Hubbard model scheme (LDA + U and GGA + U), packaged in the Vienna Ab initio Simulation Package (VASP). The calculation was performed using self-consistent projected augmented plane wave (PAW). The zinc oxide was modeled using 2×2×2 super-cell in ideal hexagonal wurtzite structure. The prepared samples of pure ZnO and Zn1-x Fe x O with iron concentration of 6.25 and 12.5 % by mole have a phase of the hexagonal wurtzite structure with particle size in nanometer scale. The calculation results indicate that the pure ZnO has direct energy band gap of 2.24 eV for GGA + U calculation in the scheme of Perdew–Burke–Ernzerh of PBE, which are underestimated when compared to the results from the experiment part, E g =.17 eV. The calculated magnetic dipole moments of the Zn1-x Fe x O when the iron contents (x) are 0.000, 0.0625, and 0.125 equal to 0.00, 3.91, and 7.83 μ b respectively. The density of states of dopant systems shows an intermediate band from d orbital of iron atoms located near the valence band. This indicates that small amount of doped iron engineers the band structure. These results show that the doped iron atoms seem to play an important role for the appearance of intermediate band and magnetism.

Co-doped ZnO nanocluster-assembled thin films fabricated by nanocluster-beam deposition have been annealed at 400 and 700 °C. The influence of annealing temperature on the structural, optical, and magnetic properties has been characterized by various diagnostic techniques. It can be found that the crystalline nature and structure were significantly enhanced after the annealing of the as-grown films. When increasing the temperature, the shoulder of the absorbance spectra turned steeper and the intensity of curves become weaker in the range of 210 to 350 nm. A relatively strong UV emission band was detected at around 379 nm. The saturation magnetization of the film annealed at 700 °C was higher than the as-grown one, but it was lower than the films annealed at 400 °C, which may be caused by the decrease in oxygen vacancy with rising the annealing temperature.

The aim of present work is ab initio study of the structural, electronic, and magnetic properties of double perovskite Ba2MnMoO6(BMMO) compound using both generalized gradient approximation (GGA) and Hubbard model (GGA+U) within the framework of density functional theory (DFT). Our calculated data are in good agreement with the available experimental and theoretical results. Detailed structural optimizations are performed for different phases and obtained that cubic anti-ferromagnetic (AFM) structure is the most stable structure. The GGA approach with spin-polarized calculations predicts BMMO to be a magnetic metal against the GGA + U that estimate a magnetic semiconductor behavior for this compound. The Mn atoms have major contribution to the magnetic behavior of this compound while Mo atoms have negligible role in this parameter.