Search

The first-principle calculations of density functional theory were used to study the structural, electronic, magnetic, mechanic, and half-metallic behavior of Y2MnZ (Z = Al, Ga, In) within the spin generalized gradient approximation. These compounds can be experimentally synthesized due to their negative values of the calculated formation energies. Our calculations indicate that they are more stable in Cu2MnAl-type structure. The Hg2CuTi-type structure displays half-metallic characteristic with 100% spin polarization at the Fermi level. The value of calculated magnetic moment has an integer value of 2μB for Y2MnZ (Z = Al, Ga, In) in the Hg2CuTi-type structure which well matches with magnetic moments predicted from Slater–Pauling rule. Therefore, the Y2MnZ (Z = Al, Ga, In) in the Hg2CuTi-type structure is predicted to be a candidate for possible spintronics applications. [ABSTRACT FROM AUTHOR]

The structural, electronic and magnetic properties of half-Heusler compounds XVSb (X = Fe, Co and Ni) are investigated by using the density functional theory with generalized gradient approximation (GGA), and Tran-Blaha modified Becke-Johnson (TB-mBJ) exchange potential approximation. It is found that the half-metallic gaps are generally reasonably widened by mBJ as compared to the GGAapproximation. The magnetic proprieties of XVSb (X = Fe, Co and Ni) are well defined within mBJ with an exact integer value of magnetic moment. The band gaps given by TB-mBJ are in good agreement with the available theoretical data. The FeVSb exhibits a semiconductor nature. The CoVSb and NiVSb present half-metallic behaviour with total magnetic moment of and 2B in good agreement with Slater-Pauling rule. These alloys seem to be a potential candidate of spintronic devices. [ABSTRACT FROM AUTHOR]

The structural, electronic, and magnetic properties of the half-Heusler MTiSb (M = Fe, Co, Ni) compounds have been examined using the first-principles calculations with the full-potential linear augmented plane wave (FP-LAPW) method within the density functional theory. The electronic structures and magnetic properties of MTiSb (M = Fe, Co, Ni) are studied. It is found that the calculated lattice parameter is in good agreement with the theoretical values. Using the general gradient approximation (GGA), we observe that for the three compounds, the α phase is more stable than β and γ phases. CoTiSb is a semiconductor, NiTiSb is a metal, while the FeTiSb compound is a half-metallic, and the total magnetic moments are 0.00085, − 0.26074, and 0.99353 μ B, respectively, which is in agreement with the Slater-Pauling rule, Furthermore, the origin for the appearance of the half-metallic band gap in the FeTiSb compound was also discussed. [ABSTRACT FROM AUTHOR]

First-principles density functional theory (DFT) calculations with the generalized gradient approximation (GGA) have been performed to investigate electronic band structures and magnetic and half-metallic characteristic of TiCoAlSn ( x = 0, 0.25, 0.50, 0.75, 1). The optimized equilibrium lattice constants were found to be equal to 6.08 and 6.37 Å for TiCoAl and TiCoSn, respectively. These ternary Heusler compounds are found to be a complete half-metal with a total magnetic moment of 2 and 3 μ , respectively, which is in good compliance with the Slater-Pauling rule, M = Z − 18. The spin-polarized band structures and density of states (DOS) of the TiCoAlSn (0.25, 0.50, and 0.75) Heusler alloys confirm that they are half-metal due to the presence of the energy gap in the minority spin. Consequently, TiCoAlSn ( x = 0, 0.25, 0.50, 0.75, 1) alloys are predicted to be a promising candidate for the practical applications in spintronic devices. [ABSTRACT FROM AUTHOR]

Using the first-principles density functional calculations, the structural, electronic and magnetic properties of the Fe 2 XAl (X=Cr, Mn, Ni) compounds in both the Hg 2 CuTi and Cu 2 MnAl-type structures were studied by the full-potential linearized augmented plane waves (FP-LAPW) method. The exchange and correlation potential is treated by the generalized-gradient approximation (GGA) where the results show that the Cu 2 MnAl-type structure is energetically more stable than the Hg 2 CuTi-type structure for the Fe 2 CrAl and Fe 2 MnAl compounds at the equilibrium volume. The full Heusler compounds Fe 2 XAl (X=Cr, Mn) are half-metallic in the Cu 2 MnAl-type structure. Fe 2 NiAl has a metallic character in both CuHg 2 Ti and AlCu 2 Mn-type structures. The total magnetic moments of the Fe 2 CrAl and Fe 2 MnAl compounds are 1.0 and 2.0 μ B , respectively, which are in agreement with the Slater–Pauling rule M tot =Z tot − 24. [ABSTRACT FROM AUTHOR]

The structural, electronic, and magnetic properties of the full-Heusler compounds CoMnZ ( Z = Al, Ge, Si, Ga) have been investigated using the first-principles calculations with the full-potential linear-augmented plane wave method within the density functional theory. The electronic structures and magnetic properties of the CoMnZ ( Z = Al, Ge, Si, Ga) compounds with both HgCuTi- and CuMnAl-type structures are studied. It is found that the calculated lattice constants are in good agreement with the theoretical values. Using the general gradient approximation, we observe that the CuMnAl-type structure is more stable than the HgCuTi type. The CoMnZ ( Z = Al, Ge, Si, Ga) compounds were half-metallic ferromagnets in the CuMnAl-type structure. The total magnetic moments of the CoMnZ ( Z = Al, Ge, Si, Ga) compounds in the CuMnAl-type structure were 4, 5, 5, and 4 μ respectively, which is in agreement with the Slater-Pauling rule, m = N−24 Furthermore, the origin for the appearance of the half-metallic band gap in the CoMnZ compound was also discussed which shows them to be promising materials for possible spintronics applications. [ABSTRACT FROM AUTHOR]

The structural, electronic as well as the magnetic properties of the Co2CrX (XAl, Ga and In) full-Heusler alloy have been studied using first-principles calculations performed in the framework of density functional theory (DFT) within the generalized gradient approximation (GGA). It was taken into account both possible L21 structures (i.e. Hg2CuTi- and Cu2MnAl-type). Basically, for all compounds, the Cu2MnAl-type structure is energetically more stable than Hg2CuTi-type structure at the equilibrium volume. The electronic structure calculations for Co2CrAl reveal that half-metallic (HM) character in Cu2MnAl-type structure, Co2CrGa show nearly HM behavior and Co2CrIn has a metallic character. The predicted total magnetic moment is for Co2CrX (XAl, Ga) which is in good convergence with the Slater-Pauling (SP) rule. [ABSTRACT FROM AUTHOR]

Using the first-principles calculations based on density functional theory within the generalized gradient approximation (GGA), we investigate the structural, electronic and magnetic properties of the TiZAl (Z = Co, Fe, Mn) alloys with the CuHgTi-type structure. The optimized equilibrium lattice constants were found to be 6.08 Å for TiCoAl, 6.07 Å for TiFeAl and 6.16 Å for TiMnAl. The TiZAl (Z = Co, Fe, Mn) alloys are found to be half-metallic ferromagnets. The total magnetic moment of TiZAl (Z = Co, Fe, Mn) is 2, 1 and 0 µ, respectively, which is in agreement with the Slater-Pauling rule M= Z- 18. The TiZAl (Z = Co, Fe, Mn) have a band gap of 0.64745, 0.57795 and 0.39327 eV, respectively. [ABSTRACT FROM AUTHOR]

In this paper, ab initio electronic structure calculations are applied to study half-metallic properties of Heusler alloys XMnGe (X = Sc, Fe, Ni) with both CuHgTi-type and AlCuMn-type structures using first-principles calculations based on density functional theory (DFT). The exchange-correlation energy of electrons is described in the generalized gradient approximation (GGA). The results showed that for all compounds XMnGe, the AlCuMn-type structure is energetically more stable than CuHgTi-type structure at the equilibrium volume. The ScMnGe and FeMnGe are half-metallic in the CuHgTi- and AlCuMn-type structures, respectively; finally, NiMnGe have a metallic character in both CuHgTi- and AlCuMn-type structures. [ABSTRACT FROM AUTHOR]

We investigate the structural, electronic, and magnetic properties of zinc-blende diluted magnetic semiconductors (DMS) Al TMN for transition metals (TM) = V, Cr, Mn, and Fe at x = 0.125 and 0.25, using first-principle calculations with the full-potential linearized augmented plane wave (FP-LAPW) method within the density functional theory and local spin-density approximation, in an aim to predict properties of Al TMN compounds. We have analysed the reliance of structural parameter values on the composition x in the range of x= 0.125−0.25. Results of calculated electronic structures reveal that Al TMN have stable ferromagnetic ground state and they are ideal half-metallic (HM) ferromagnetic at their equilibrium lattice constants. We have also studied the magnetic moment of Al TMN by increasing the concentration of TM atom; this is the most important source of the total magnetic moment in these alloys, while the contributions from Al, N, and interstitial moments are minor. [ABSTRACT FROM AUTHOR]

Abstract: First principles density functional calculations, using a full potential linearized augmented plane wave (FP-LAPW) method in local spin density approximation(LSDA), have been performed in order to investigate the structural, electronic and magnetic properties of In1−x TM x N(TM=Cr,Fe,Mn,V) in zinc-blende phase. Dependence of structural parameter values on the composition x have been analyzed in the x=0.25, x=0.50, and x=0.75, we found the existence of deviation from Vegard׳s law. Calculated electronic structure and the density of states of these alloys are discussed in terms of the contribution of TM 3d, N 2p, and In 3d states. The magnetic moment of In1−x TM x N has been studied by increasing the concentration of TM atom. The contribution of TM atom is the most important source of the total magnetic moment in these alloys, while it is minor in In and N. [Copyright &y& Elsevier]

In this paper, we present a theoretical study of structural, electronic and magnetic properties for zinc-blende GaTMN(TM = Cr, Fe, Mn, V) using the full-potential augmented plane wave (FP-APW) method with local-spin density approximation (LSDA). We have analysed the dependence of structural parameters values on the composition x in the range of x=0.25, x=0.50. Also, the role of p-d hybridisation is analysed by partial (PDOS) and total density of states (TDOS). The magnetic moment of GaTMN has been studied by increasing the concentration of TM atom. The TM atom is the most important source of the total magnetic moment in these alloys, while the contributions from Ga and N are minor. In addition our results verify the half-metallic ferromagnetic character of TM doped GaN. [ABSTRACT FROM AUTHOR]

Both electronic as well as magnetic characteristics of Co1-xFexMnSb (x = 0, 0.25, 0.50, 0.75, 1) composite have been studied by employing the first principle (FP) study. The FP calculation was attained using the density functional theory (DFT). The exchange–correlation term has been examined inside the generalized gradient approximation (GGA), as implemented in the Wien2k code. According to predictions, the type 3 structure of atoms will be the tremendous, optimum, and have the smallest amount of energy. The formation energy of CoMnSb and FeMnSb was minimum so it demonstrates that these alloys are optimized. CoMnSb and FeMnSb are half-metallic (HM) having the value of magnetic moment 3µB and 2µB, respectively in good agreement with the Slater-Pauling rule. These results suggest that the Mn atoms are the primary source of the magnetic moment. The values of elastic constants were determined by the crystal structure's symmetry. Additionally, the bulk modulus B, shear modulus G, Young's modulus E, as well as Poisson's ratio v have been determined using the Voigt-Reuss-Hill (VRH) method. Both examined compounds, CoMnSb and FeMnSb, have computed B/G ratios higher as compared to 1.75, indicating that these alloys are malleable. [ABSTRACT FROM AUTHOR]

We investigate the structural, electronic and magnetic properties of the full Heusler compounds Mn2YSn (Y=Mo, Nb, Zr) by first-principles density functional theory using the generalized gradient approximation. It is found that the calculated lattice constants are in good agreement with the theoretical values. We observe that the Cu2MnAl-type structure is more stable than the Hg2CuTi type. The calculated total magnetic moments of Mn2NbSn and Mn2ZrSn are 1/n; and 2/n; at the equilibrium lattice constant of 6.18 and 6.31, respectively, for the Cu2MnAl-type structure. Mn2MoSn have a metallic character in both Hg2CuTi and Cu2MnAl type structures. Thetotal spin magneticmoment obeys the Slater-Pauling rule. Half-metal exhibits 100% spin polarization at the Fermi level. Thus, these alloys are promising magnetic candidates in spintronic devices. [ABSTRACT FROM AUTHOR]

We report the case of a fetus with proliferative glomerulonephritis in the context of maternal systemic lupus erythematosus (SLE). The pattern of the renal lesions correspond to the class III of revisited WHO classification of glomerulonephritis in SLE. Amniotic fluid analysis showed a high level of albumin and the presence of anti-Ro and anti-DNA antibodies that were possibly responsible for the renal injury. [ABSTRACT FROM AUTHOR]

The structural, half-metallic, and elastic characteristics of XZrAs (X = Cr, Mn, and V) half-Heusler compounds were theoretically calculated using the WIEN2k code. For the term of the potential exchange and correlation (XC), we calculated structural, electronic, and magnetic properties using the generalized gradient approximation (GGA). The type 1 arrangement in ferromagnetic (FM) phases is more energetically stable than other type arrangements in all compounds. The spin-up electrons of both XZrAs (X = Cr, Mn) half-Heusler compounds in the type III structure are semiconducting with energy gaps, whereas the spin-dn electrons are metallic. Research has also been done on the VZrAs compound, which exhibits metallic characteristics in both type I and type III structures. XZrAs (X = Cr, Mn, and V) half-Heusler compounds are elastically stable and ductile, according to calculated Cij elastic constants. Finally, at equilibrium lattice constants a = 6.1196 A° for MnZrAs and 6.142 A° for CrZrAs, real half-metal ferromagnetic materials (HMF) were produced from XZrAs (X = Cr, Mn) half-Heusler compounds within 3 µB and 2µB, respectively. [ABSTRACT FROM AUTHOR]

We have investigated the electronic structure and half-metallic ferromagnetism in zinc blende phase of BeVM (M=S, Se, Te) at concentration x=0.125 by employing a first-principles calculations within the framework of density functional theory (DFT) based on the linearized augmented plane wave method (FP-LAPW), as implanted in the WIEN2k code with generalized gradient approximation functional proposed by Wu and Cohen (WC-GGA). The electronic properties exhibit half-metallic behavior. So the density of states shows the hybridization between the p (S, Se, Te) and 3d (V) states that creates the antibonding states in the gap, which stabilizes the ferromagnetic ground state associated with the double-exchange mechanism, whereas the spin polarized band structures depict half-metallic gap that increases from BeVS to BeVSe to BeVTe. These compounds are robust half-metallic ferromagnets with spin polarization of 100 % and predicted to be potential candidates for spin injection applications in spintronic devices. Therefore, our predictions require an experimental confirmation in the future. [ABSTRACT FROM AUTHOR]

We investigate the structural, electronic, and magnetic properties of (M = Fe, Mn)-based zinc blende diluted magnetic semiconductors (DMS) (Al, Ga, In)MN for ( x=0.0625,0.125,0.25), using first-principles calculations with the full-potential linearized augmented plane waves (FP-LAPW) method within the density functional theory and local spin-density approximation. The analysis of electronic structures and magnetic properties show that (Al, Ga, In)FeN at ( x=0.0625,0.125,0.25) are magnetic insulators, and InMnN at ( x=0.0625,0.125) are metallic in nature. On the other hand the (Al, Ga)MnN at ( x=0.0625,0.125,0.25) and InMnN are half-metallic ferromagnets with magnetic spin polarization of 100 %, where the ferromagnetic ground states result from a double-exchange mechanism, and these compounds are predicted to be good candidates for spintronic applications. [ABSTRACT FROM AUTHOR]

Objective: The prognosis of fetal lower urinary tract obstruction (LUTO) depends upon renal function and also upon the underlying etiology. Precise identification of the latter remains a challenge antenatally. Our objective was to examine the underlying pathology in male fetuses with sonographic evidence of severe and isolated LUTO. Methods: Detailed postmortem examination was carried out after termination of pregnancy in 24 male fetuses presenting before 25 weeks of gestation with ultrasound evidence of isolated severe LUTO. Results: All fetuses had megacystis and hyperechogenic kidneys. There was anhydramnios/oligohydramnios and pelvicalyceal dilatation in 20 and 15 cases, respectively. Posterior urethral valves (PUV) were suspected antenatally in 20 cases and urethral atresia was not suspected antenatally. However, postmortem examination of the urethra demonstrated atresia in six cases, severe stenosis in eight cases, PUV in nine cases and an apparently normal urethra in one case. Renal dysplasia was found in all cases but one. Urethral atresia was the most common urethral anomaly at 12-17 weeks. Hydronephrosis was more frequent in cases with PUV (8/9) and urethral stenosis (6/8) than with urethral atresia (0/6). In LUTO presenting in the first and second trimester, hyperechogenic kidneys were predictive of renal dysplasia in 95% of cases. The association of a sagittal diameter of the bladder of at least 40 mm with hydronephrosis before 28 weeks was predictive of PUV with a positive (PPV) and negative (NPV) predictive value of 44.4% and 66.6%, respectively. Absence of hydronephrosis and a sagittal diameter of the bladder of less than 40 mm were predictive of urethral atresia or stenosis with a PPV and NPV of 100% and 47.6%, respectively. The absence of hydronephrosis was predictive of urethral atresia with a PPV and NPV of 66.6% and 100%, respectively. Conclusion: LUTO in a male fetus presenting with megacystis in the first or second trimester of pregnancy is as likely to reflect urethral atresia or stenosis as it is PUV. The size of the bladder and the presence of hydronephrosis should be considered in order to improve prenatal diagnosis and counseling. [ABSTRACT FROM AUTHOR]

In this paper, we use the 1rst-principles calculations based on the density functional theory to investigate structural, electronic and magnetic properties of Fe2YSn with (Y = Mn, Ti and V). The generalized gradient approximation (GGA) method is used for calculations. The Cu2MnAl type structure is energetically more stable than the Hg2CuTi type structure. The negative formation energy is shown as the evidence of thermodynamic stability of the alloy. The calculated total spin moment is found as 3µB and 0µB at the equilibrium lattice constant for Fe2MnSn and Fe2TiSn respectively, which agrees with the Slater-Pauling rule of Mt = Zt -24. The study of electronic and magnetic properties proves that Fe2MnSn and Fe2TiSn full-Heusler alloys are complete half-metallic ferromagnetic materials. [ABSTRACT FROM AUTHOR]

• Structural, electronic and elastic properties of Ga 3 Sc intermetallic compound were investigated via DFT. • Phase stability and structure of Ga 3 Sc in L1 2 and D0 22 and D0 23 phases were studied for the first time. • Pressure dependent electronic and bonding characters of Ga 3 Sc polymorphs were studied for the first time. • Various thermo-physical properties were investigated within the quasi-harmonic approximation. • Theoretical results showed good agreement with prior experimental and theoretical findings, where available. In this paper, we present computational results of the structural, mechanical, electronic, elastic, and thermal properties of the binary intermetallic compound Ga 3 Sc by using the full potential linearized augmented plane wave method. The total energy calculations reveal that the cubic L1 2 structure for Ga 3 Sc is more stable than the tetragonal D0 22 and D0 23 structures. The ground-state structural and mechanical properties including the lattice constants (a, c), bulk modulus (B) and its pressure derivative (B′) are estimated by different approximations. The single-crystal elastic constants C ij are calculated. Similarly, the shear modulus (G H), Young's modulus (E), Poisson's ratio (ν), and the elastic anisotropy factor (A) are also derived for polycrystalline Ga 3 Sc using the Voigt-Reuss-Hill approximations. Analysis of the calculated elastic constants C ij , B/G ratios and the Cauchy pressure (C 12 –C 44) shows that these compounds are mechanically stable and brittle in nature. The electronic and bonding properties are discussed from the calculations of band structures, densities of states and electron charge densities. The quasi-harmonic Debye model is used to predict thermodynamic properties of Ga 3 Sc at different temperatures and pressures. [ABSTRACT FROM AUTHOR]

In this paper, the structural, electronic and magnetic properties of the GdSn3, CmSn3 and GdxCm1-xSn3 compounds (x = 0:25, 0:5 and 0:75) were studied using the full-potential linearized augmented plane wave method, within the generalized gradient approximation+U. The ground-state properties are determined for the bulk materials GdSn3, CmSn3 and GdxCm1-xSn3 crystallized in AuCu3-type structure. The calculated structural, electronic and magnetic properties of GdSn3 compound are in good agreement with the existing experimental and theoretical data. It is found that the most stable magnetic con1gurations of both compounds CmSn3 and GdSn3 are anti-ferromagnetic type A (AFM-A) and have a metallic behavior. The magnetic moment found decreases with increasing the Cm composition in GdxCm1-xSn3 compounds. The results show that the GdSn3, CmSn3 and GdxCm1-xSn3 compounds share some properties, and may well be useful for spintronic applications. [ABSTRACT FROM AUTHOR]

First-principle calculations were performed in the frame work of the density functional theory (DFT) using FP-LAPW method as implemented in Wien2k code to determine the structural stability, electronic and magnetic properties of Rh2CrGe1-xAlx (x = 0, 0.25, 0.50, 0.75 and 1). The results showed that for Rh2CrAl and Rh2CrGe, the Cu2MnAl-type structure is energetically more stable than Hg2CuTi-type structure at the equilibrium volume. The calculated densities of stats for Rh2CrAl and Rh2CrGe show half metallic and nearly half metallic behavior respectively. Rh2CrGe1-xAlx (x = 0.25, 0.50, 0.75) these alloys show half metallic character, and these compounds are predicted to be good candidates for spintronic applications. [ABSTRACT FROM AUTHOR]

[Display omitted] • Based on DFT calculations, the XFeGe (X = Co, Cr, Ni) half Heusler alloys were investigated. • Half metallic behavior is explained via spin polarization results. • Magnetic and electronic properties for the XFeGe (X = Co, Cr, Ni) were studied. • The calculated elastic constants for the three compounds verified the mechanical stability criteria for cubic systems. The structural, electronic, magnetic and thermodynamic properties of XFeGe (X = Co, Cr, Ni) half Heusler compounds are studied using first-principles calculation within density functional theory in five different atomic configurations. For each configuration, their optimized lattice constants are determined. It showed that the configuration of type 3 is energetically the most stable. From the spin-polarized band structure and density of states, it is found that CoFeGe alloy exhibits a half-metallic character with integer magnetic moments of 3.00μ B per formula unit at their equilibrium volume, whereas NiFeGe and CrFeGe exhibit a metallic character. These results indicate that the magnetic moment mainly originates from the Fe atoms. The calculated equilibrium volume for the three compounds CoFeGe, CrFeGe, and NiFeGe at various temperatures is predicted. The heat capacity at constant volumeC V has been calculated as a function of temperature and pressure. Additionally, the calculated elastic constants for the three compounds confirm the mechanical stability criteria for cubic systems. [ABSTRACT FROM AUTHOR]

The structural, electronic and magnetic properties of beryllium chalcogenides such as BeS, BeSe and BeTe doped with magnetic vanadium (V) impurity as ternary Be 1− x V x Z (Z = S, Se and Te) compounds in zinc blende phase have been performed at concentration x = 0.25, by employing first-principles calculations of full-potential linearized augmented plane-wave method within the framework of density functional theory. The electronic structures of Be 0.75 V 0.25 Z (Z = S, Se and Te) compounds revealed a half-metallic ferromagnetic character with 100% spin polarized that emerges this behavior results from the band gap of minority spin and metallic nature of majority spin due to a strong hybridization between 3 d (V) and p (S, Se and Te) states dominating at Fermi level. According to the results of magnetic properties calculations, the total magnetic moments of Be 0.75 V 0.25 Z (Z = S, Se and Te) are integers Bohr magneton of 3 μ B that confirms the half-metallic behavior of these compounds. Therefore, the Be 0.75 V 0.25 Z (Z = S, Se and Te) compounds seem to be potential candidates to explore half-metallic ferromagnetism property for near future applications in spintronics. [ABSTRACT FROM AUTHOR]

Using the full-potential linearized augmented plane-wave method of first-principles calculations of density functional theory, we have performed a systematic investigations on the structural, electronic, and magnetic properties related to the spintronic applications for gallium phosphide GaP doped with 3 d transition metal (TM) atoms such as vanadium (V), chromium (Cr), and manganese (Mn) as ternary GaGa TMP diluted magnetic semiconductors (DMSs) in zinc-blende phase at concentrations x = 0.0625, 0.125, and 0.25. The analysis of electronic and magnetic properties with various concentrations ( x) of TM revealed that GaGa VP at ( x = 0.0625, 0.125, and 0.25) and Ga TMP (TM = Cr and Mn) at ( x = 0.0625 and 0.125) are half-metallic ferromagnets (HMF) with spin polarization of 100 %. The HMF character destroyed for GaGaCrP and GaGaMnP at higher concentration x = 0.25 of Cr and Mn. The half-metallic gap increases with decreasing in concentration of impurity, and therefore, the GaGa TMP, GaGaCrP, and GaGaMnP DMSs at low concentrations appear to be better candidates for spintronic applications. [ABSTRACT FROM AUTHOR]

First-principle calculations within the framework of density functional theory are employed to study the structural, electronic, and half-metallic ferromagnetic properties of In (TM)P (TM = Cr, Mn) at concentrations (x = 0.0625, 0.125, 0.25)of transition metal in zinc blende phase. The investigations of electronic and magnetic properties indicate that InTMP (TM = Cr, Mn) at x = 0.0625, 0.125, and 0.25 are half-metallic ferromagnets with 100 % magnetic spin polarization. On the one hand, the total magnetization is an integer Bohr magneton of 3 μ and 4 μ for InCrP and InMnP, respectively, which confirms the half-metallic feature of InTMP compounds. On the other hand, the densities of states of majority-spin states show that the large hybridization between 3p (P) and 3d (TM) partially filled states dominates the gap, which stabilizes the ferromagnetic state configuration associated with double-exchange mechanism. The band structures depict that half-metallic gap at x = 0.0625 is 0.404 eV for InCrP which is higher than 0.125 eV for InMnP. Therefore, the largest half-metallic gap in InCrP at low concentration x = 0.0625 reveals that Cr-doped InP seem to be a more potential candidate than that Mn-doped InP for spin injection applications in the field of spintronic devices. [ABSTRACT FROM AUTHOR]