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We present computational results on electronic, magnetic, and structural properties of CoVMnSb, a quaternary Heusler alloy. Our calculations indicate that this material may crystallize in two energetically close structural phases: inverted and regular cubic. The inverted cubic phase is the ground state, with ferrimagnetic alignment, and around 80% spin polarization. Despite having a relatively large bandgap in the minority-spin channel close to the Fermi level, this phase does not undergo a half-metallic transition under pressure. This is explained by the "pinning" of the Fermi level at the minority-spin states at the Γ point. At the same time, the regular cubic phase is half-metallic and retains its perfect spin polarization under a wide range of mechanical strain. Transition to a regular cubic phase may be attained by applying uniform pressure (but not biaxial strain). In practice, this pressure may be realized by an atomic substitution of non-magnetic atoms (Sb) with another non-magnetic atom (Si) of a smaller radius. Our calculations indicate that 25% substitution of Sb with Si results in a half-metallic regular cubic phase being the ground state. In addition, CoVMnSb0.5Si0.5 retains its half-metallic properties under a considerable range of mechanical pressure, as well as exhibits thermodynamic stability, thus making this alloy attractive for potential spintronic applications. We hope that the presented results will stimulate experimental efforts to synthesize this compound. [ABSTRACT FROM AUTHOR]

First principles calculations are performed to investigate the thermodynamical stability, dynamical, mechanical, electronic and magnetic properties of CrTiCoZ (Z = Al/Si) novel quaternary Heusler alloys. A Y-type III atomic configuration is found to be the most stable structure for both compounds. The lattice constant values obtained using GGA-PBE approach are 5.9368 Å and 5.7853 Å for CrTiCoAl and CrTiCoSi, respectively. Using the value of elastic moduli for both the compounds, the computed Pugh's ratio value is 2.5 and 2.7 for CrTiCoAl and CrTiCoSi, respectively, which is higher than 1.75, indicating both the compounds are ductile in nature. The melting temperatures of both compounds are as high as 2142 K and 2420 K for CrTiCoAl and CrTiCoSi, respectively. The electronic structure calculations, using the GGA-PBE approach, show a half metallic behavior of CrTiCoAl. The spin-down channel exhibits a direct band gap of 0.15 eV, whereas the spin-up channel is metallic, making CrTiCoAl a half metallic ferromagnet with 100% spin polarization and an appreciable magnetic moment of −2 μB. However, CrTiCoSi is found to be semi-metallic in the spin-down channel and metallic in the spin-up channel, which leads to a spin polarization of 99.7% with a non-integer magnetic moment of −0.99 μB. The Curie temperature of CrTiCoAl is well above the room temperature (385 K), whereas that of CrTiCoSi is below the room temperature (203 K). Thus, CrTiCoAl is found to be more promising than CrTiCoSi as a spin injector in spintronic devices. [ABSTRACT FROM AUTHOR]

In this manuscript, we investigate the effect of structural disorder on the physical properties of Pd-based Heusler alloys: PdCoMnAl, Pd2CoAl and Pd2MnAl using first-principles calculations. In fact, we are studying the structural properties of the equatorial quaternary Heusler alloy PdCoMnAl for three phases: type 1, type 2 and type 3, we have carried out this property to determine the most stable phases. The structural properties results show that the phase of type I, of this alloy is the most stable configuration. In addition, the band structures, and density of states calculations results show that this compound exhibits a half-metallic character with a 100% of spin polarization (SP) at the Fermi-level. The total magnetic moment of the Heusler compound is found to be 5.00 µB. Moreover, it is found that the Slater-Pauling is well described for this alloy. On the other hand, concerning total energy of the full Heusler Pd2YAl (Y = Co or Mn) alloys. It is found that such material in L21-type structure is always smaller than in the XA-type structure during the whole lattice variation variety and the L21-type structure is more energetically preferable for the both full alloys. In addition, the density of states at the Fermi level within the spin up and down states show the metallicity of these compounds. Our results show that the quaternary Heusler is a potential candidate for the spintronic applications. [ABSTRACT FROM AUTHOR]

In this theoretical study, we investigate novel quaternary Heusler Fe–Rh–Mn–Al alloys in the X-type structure with different types of atomic ordering in the unit cell within the spin-polarized density functional calculations. The calculations showed that the 24 possible configurations converge to the 6 nonequivalent solutions. Two types of atomic ordering with the lowest total energy Fe(4c)Rh(4d)Al(4b)Mn(4a) and Mn(4c)Al(4d)Fe(4b)Rh(4a) are half-metallic ferrimagnets in which the spin polarization at the Fermi level is close to 100 %. However, no gap is open in the majority spin projection. The following values of the total magnetic moments for these alloys were obtained: 3.01 and 3.19 μ B /f.u., respectively. In the other types of atomic ordering, the half-metallic state is not formed. In FeAlRhMn, the magnetic moment on the manganese ion compensates for the moments on the other ions, and the total moment is close to zero. In the types (MnFeRhAl, AlRhFeMn) of atomic ordering with high energies, the metallic state is also realized, and the magnetic moments on the ions are ordered ferrimagnetically. In this work, we analyzed novel quaternary alloys with different types of atomic ordering motivated by the demand for alloys with a high spin polarization, among which the FeRhAlMn and MnAlFeRh alloys were found. Both with a half-metallic ferrimagnetic state and the lowest total energy among these alloys with the same chemical composition, which indicates the stability of the half-metallic state. The other types of atomic ordering are less energetically favorable, those alloys are ferrimagnetic metals with the low spin polarization. Taking into account the half-metallic state and high spin polarization, the quaternary FeRhAlMn and MnAlFeRh alloys have prospects for use in spintronic devices. [ABSTRACT FROM AUTHOR]

To find new spin‐gapless semiconductors (SGSs) or half‐metallic materials to promote the development of spintronics, the stable, electronic, magnetic, and mechanical properties of quaternary Heusler alloys CoX′CrZ (X′ = Sc, Ti; Z = Al, Ga) are studied by first principles. Findings show the ground state structure of all alloys is the T‐II structure, and their equilibrium lattice constants are CoScCrAl (6.15 Å), CoScCrGa (6.14 Å), CoTiCrAl (5.94 Å), and CoTiCrGa (5.93 Å), respectively, indicating that the T‐II structure is easily synthesized. The new SGSs of CoScCrAl and CoScCrGa have an indirect bandgap at the Fermi level in spin‐down channels. The indirect bandgap values are 0.52 and 0.56 eV, respectively, and the origin of the bandgap is analyzed. The spin polarization of all alloys is more than 90%, and CoScCrAl and CoScCrGa are suitable for room temperature applications due to their high Curie temperature and strict compliance with the Slater–Pauling rule. CoTiCrAl and CoTiCrGa conform to the Slater–Pauling rule when the lattice constant reaches 6.30 Å, and the half‐metallicity can be improved by doping or strain. All alloys have unique mechanical properties and are mechanically stable. Moreover, CoScCrAl and CoScCrGa exhibit brittle behavior, whereas CoTiCrAl and CoTiCrGa exhibit ductility. [ABSTRACT FROM AUTHOR]

[Display omitted] The quaternary Heusler alloys with composition LiAEFeSb have been studied in this manuscript (AE = Alkaline Earth elements Be, Mg, Ca, Sr and Ba) for their potential applications in spintronics. All the investigations have been performed by employing density functional theory. A systematic comparison of results obtained within local density approximation (LDA) and the generalized gradient approximation (GGA) done. Our calculations reveal that all the studied alloys have lowest energy in type-I arrangement of basis and exhibit interesting electronic and magnetic properties. All the alloys exhibit a stable ferromagnetic ground state. Fixed spin moment calculations rule out existence of any other local magnetic minima. The phonon dispersions show that all the alloys except LiBeFeSb are dynamically stable. Notably, LiSrFeSb and LiBaFeSb exhibit half-metallic electronic band structure and 100 % spin polarization making them suitable choice for promising spintronic applications such as spin filter and detectors. [ABSTRACT FROM AUTHOR]

In this manuscript, we study the structural, electronic, and magnetic properties of the equiatomic quaternary Heusler alloy ZnCdRhMn in the framework of the first-principle calculations and Monte Carlo simulations. In fact, we have investigated the structural, the magnetic, and the electronic properties of the Zn-based equiatomic quaternary Heusler alloy ZnCdRhMn using the ab initio method in the bases on the GGA approximation. On the other hand, the critical behavior of the equiatomic quaternary Heusler alloy ZnCdRhMn has been outlined by the Monte Carlo simulations. For this end, we apply the Metropolis algorithm. The objective of this work is to improve the competition between the austenitic and martensitic phases on the existence of magnetic and electronic properties of this alloy. The half-metallic behavior is only improved for the austenitic structure and 100% of spin polarization has been found. Moreover, a high curie temperature is found for this alloy for the austenitic phase. We can conclude that the austenitic structure of this alloy is useful for the spintronic device applications. [ABSTRACT FROM AUTHOR]

In this manuscript, we investigate the physical properties such as the magnetic and the electronic properties of the Co-based equiatomic quaternary Heusler alloy CoYCrZ (Z = Si and Ge). These investigations have been performed by employing the Quantum Espresso code in the framework of density functional theory (DFT). The generalized gradient approximation (GGA) of Perdew–Burke–Ernzerhof (PBE) is used for all these calculations. The band structures, and density of states calculations, show that all these materials CoYCrZ (Z = Si and Ge) exhibit a half-metallic (HM) behavior only for the structure type II. Moreover, this structure type II is found to be the most stable configuration for all these alloys. On the other hand, it has been found that the Slater–Pauling is well described for the compound CoYCrGe, only for the configuration type II. In particular, the equiatomic quaternary Heusler alloys CoYCrSi and CoYCrGe are found to be half-metallic for the structure type II. This is due to the fact that they have 100% spin polarization SP. Also, the existence of complete SP in the studied alloys is the reason for which these materials are useful for spintronic device applications. [ABSTRACT FROM AUTHOR]

In this study, the structural, electronic and magnetic properties of Co-based equiatomic quaternary Heusler alloys (EQHA) CoPdCrZ (Z = Si, Ge, P) are investigated by full potential linearized augmented plane wave (FP-LAPW) method. Three different configurations are employed to find out the most stable structure by structural optimization process. The alloys CoPdCrSi and CoPdCrGe are found to be stable in Type-II structure while CoPdCrP is in Type-I. The calculated electronic and magnetic properties show that CoPdCrSi and CoPdCrGe are nearly half metals while CoPdCrP is a ferromagnetic alloy. By following the Slater–Pauling rule M tot = N v − 2 4 , the total magnetic moments are calculated. The spin polarization and Curie temperature have also been calculated. [ABSTRACT FROM AUTHOR]

In this paper, we investigate CoFeCrAl alloy by means of ab-initio electronic structure calculations and various experimental techniques. The alloy is found to exist in the B2-type cubic Heusler structure, which is very similar to Y-type (or LiMgPdSn prototype) structure with space group F-43m (#216). Saturation magnetization ( M S ) of about 2 µ B /f.u. is observed at 8 K under ambient pressure, which is in good agreement with the Slater–Pauling rule. M S values are found to be independent of pressure, which is a prerequisite for half-metals. The ab-initio electronic structure calculations predict half-metallicity for the alloy with a spin slitting energy of 0.31 eV. Importantly, this system shows a high current spin polarization value of 0.67±0.02, as deduced from the point contact Andreev reflection measurements. Linear dependence of electrical resistivity with temperature indicates the possibility of reasonably high spin polarization at elevated temperatures (~150 K) as well. All these suggest that CoFeCrAl is a promising material for the spintronic devices. [ABSTRACT FROM AUTHOR]

We investigate the electronic structure and magnetic properties of four quaternary Heusler alloys ZrMnVZ and ZrCoFeZ (Z = Si, Ge) by using first-principle calculations. It is shown that ZrMnVSi, ZrMnVGe and ZrCoFeSi are half-metallic ferromagnets with considerable half-metallic gaps of 0.14, 0.18 and 0.22 eV, respectively. ZrCoFeGe is nearly half-metallic with a spin polarization of 98.99% at equilibrium lattice constant. Meanwhile, the changes of its properties under pressure are investigated. [ABSTRACT FROM AUTHOR]

We report on the bulk properties of the Heusler alloy system Co 2 Fe 1 - x V x Ge with 0 ⩽ x ⩽ 1 in steps of 0.125. We find single-phase alloys only for x = 0.25 and x = 0.375 , both of which exhibit an L2 1 crystal structure. The alloys are found to be soft ferromagnets with high Curie temperatures (∼ 800 K). Magnetization measurement shows the saturation magnetization to be 5.21 μ B / f. u. and 4.78 μ B / f. u. for Co 2 Fe 0.75 V 0.25 Ge and Co 2 Fe 0.625 V 0.375 Ge respectively, in good agreement with the values expected from a Slater-Pauling rule for half metals. In zero applied magnetic field, the resistivity versus temperature of these alloys does not display the usual T2 dependence at low temperatures indicative of electron-magnon scattering, another indirect suggestion of half metallicity. Our ab initio calculations also predict half-metallic character in the alloys after V substitution. The large exchange splitting between the occupied majority- and unoccupied minority-spin states leads to the Fermi level almost intersecting a peak in the V majority density of states. This leads to a markedly higher spin polarization upon V doping, making V an ideal dopant for achieving half-metallic behavior in Co 2 FeGe. Relatively high mechanical hardness values are also observed. [ABSTRACT FROM AUTHOR]

• Analysis of electronic structure, and magnetic and structural properties of model quaternary Heusler alloys ZrRhTiZ (Z = Al, In). • Unraveled chemical and thermodynamic stabilities allow for the synthesis of these compounds. • Exceeding room temperature Curie point provides a promise for beyond room temperature spintronics and magneto-electronics applications. • The effect of uniform strain inverts the band gap from one spin channel to another spin channel resulting exchange bias like effect. Electronic structure, and magnetic and structural properties of quaternary Heusler alloys ZrRhTiZ (Z = Al, In) have been analyzed from first principles calculations. The ferromagnetic ground state and thermodynamical stability of these compounds are supported by relative total energies, and by derived formation and cohesive energies, respectively. The investigated Curie temperatures of the compounds exceed room temperature indicating that these compounds are promising candidates for beyond room temperature spintronics and magneto-electronics applications. Both compounds follow the Slater-Pauling 18 electron rule and exhibit half-metallic ferromagnetic behavior with magnetic moments of 2 μ B with 100% spin polarization in one spin channel at the Fermi-level. The effect of uniform strain on half-metallicity of these compounds inverts the band gap from one spin channel to another spin channel with a mixed spin (magnetic moment) regime that can be mapped to an exchange bias like effect observed in some of the magnetic Heusler compounds. The half metallic ferromagnetic behavior is retained within −2 to 2% strain contrasting with the anomalous spin flip in −1% and 1% strain in ZrRhTiZ (Z = Al, In). [ABSTRACT FROM AUTHOR]

Structural, magnetic, mechanical, and thermal characteristics of equiatomic quaternary Heusler alloys (EQHA) FeTiVZ (Z = Ga, In) and FeZrVZ (Z = Ga, In) were examined by employing full potential – linearized augmented plane wave (FP-LAPW) scheme. The calculations for structural optimization were performed for three different types of structures based on atomic positions named as Type I (T I), Type II (T II) and Type III (T III). Geometry optimization results confirmed that T I is the most optimized structure as compared to other two types. The phase stability calculations confirmed the ferromagnetic (FM) nature of these Heusler alloys (HA). The magnetic characteristics have shown that the findings of band structures are agreed to the density of states (DOS). All these Fe-based HA have clear band gap (E g) in spin down (S ↓) channel which confirmed their half metallic (HM) nature and 100% spin polarization (S P). The S ↓ E g of FeTiVGa, FeTiVIn, FeZrVGa, and FeZrVIn is 0.33eV, 0.35eV, 0.90eV, and 0.84eV respectively. The elastic constants and other calculated mechanical parameters verify the mechanical stability of compounds except FeTiVIn which needs further investigation. Based on elastic constants, the calculated Debye temperature (θ D) , and melting temperature (T m) proves the thermodynamic stability of FeZrVZ (Z = Ga, In) and FeTiVGa. The obtained results have predicted that these alloys may be utilized in spintronic applications. • A new series of Fe-based QHA are examined by employing FP-LAPW scheme via WIEN2k code. • Fe-based EQHA are stable in FM phase with T I crystal structure. • These QHA have HM character and are completely spin polarized materials. • The calculated MM agrees to the Slater-Pauling rule. • FeTiVZ (Z = Ga, In) and FeZrVIn are mechanically stable QHA. [ABSTRACT FROM AUTHOR]

• Stability of CrScCoZ alloys is estimated in views of mechanical and chemical points. • Gilbert damping parameters imply that CrScCoZ have a lower energy loss as spintronics materials. • Total spin magnetic moments of CrScCoZ alloys follow the Slater-Pauling rule. • Curie temperatures in CrScCoZ are higher noticeably than room temperature. Using first-principles calculations, we systematically study Gilbert damping, electronic, magnetic and Curie temperatures of CrScCo Z (Z = B, Al, Ga, In, Tl, Si, Ge, Sn, Pb) quaternary Heusler alloys. Thermodynamical stable is estimated by using formation energy and phase separation, and their elastic constants meet the mechanical stable conditions apart from CrScCoSi alloy. For all alloys, a small Gilbert damping parameters at ambient temperature imply their lower energy loss as spintronics materials. Electronic calculations show that the CrScCo Z have a half-metallic nature, and of which the total magnetic moments obey the Slater-Pauling rule, and the presence of disorder reduces their spin polarization. Analysis of orbital population and density of states confirms that the exchange splitting between e g and t 2 g states leads to the formation of gap. Based on the calculated sum of exchange interactions, we demonstrate that the Cr(A)-Cr(A) and Co(C)-Cr(A) exchanges play a leading role in interactions, thus determine the Curie temperatures. Curie temperatures in CrScCo Z alloys are evidently higher than room temperature. Overall, we think that CrScCo Z alloys are promising candidates in future spintronic applications. [ABSTRACT FROM AUTHOR]

In order to study the atomic disorder on electronic structure equiatomic quaternary Heusler alloy CoFeCrSi, we simulated 6 kinds of swap disorders and 12 kinds of antisite disorders. By employing first principles calculations, our work revealed that ordered CoFeCrSi could maintain a half-metallicity and total magnetic moment of 3 μ B when lattice constant ranges from 5.55 to 5.76 Å. Among various disorders, Fe-Cr swap disorder and Si(Cr) antisite disorder could form spontaneously owing to their negative formation energies. Among various swap disorders, only Co-Fe swap disordered structure can preserve half metallicity, and spin polarization higher than 95% also can exist in Co-Si, Cr-Si and Fe-Cr swap disordered structures. Besides, spin down energy gap can be preserved in all antisite disorders except Co(Cr), Co(Si) and Fe(Si). Therefore, CoFeCrSi possesses robust half-metallicity. [ABSTRACT FROM AUTHOR]

The structural stability, band structure, density of states (DOS), magnetic and mechanical properties of Co-based equiatomic quaternary Heusler alloys (EQHAs) CoYCrZ (Z = Si, Ge, Ga, Al) are examined by employing 1st principle calculations in the framework of density functional theory (DFT) as embedded in Wien2k code. The generalized gradient approximation (GGA) of Perdew-Burke Ernzehrof (PBE) is used for all these calculations. The lattice constants obtained by the optimization of structures and Type-II is found the most stable configuration for all alloys. The band diagrams and DOS calculations show that all these materials possess half metallic (HM) character because they have band gap in minority spin channel. The origin of band gap has been explained which is due to the robust d-d hybridization among transition metals (TMs). The obtained magnetic moments (MMs) are in accordance to the Slater-Pauling rule. The considered materials have high MMs and all alloys showed 100% spin polarization (SP). Curie temperature has also been calculated and reported for all these alloys. In order to check the mechanical stability, the calculations for elastic constants and other mechanical parameters are carried out which have revealed that all alloys are stable and have ductile nature. All the considered alloys in this study are reported for the first time and no data is available for comparison. It is envisaged these alloys are suitable for spintronic applications as in magnetic tunnel junctions (MTJs), spin valves, and spin injectors etc. • First principle study of EQHAs CoYCrZ (Z = Si, Ge, Ga, Al). • Calculations of structural stability, electronic, magnetic and elastic properties. • Calculations for FM, AFM and Non-magnetic phases. • Half metallic nature and high spin polarization. • Analysis of the origin of band gap. [ABSTRACT FROM AUTHOR]

Spin polarized structural, electronic and magnetic properties of new quaternary Heusler alloy CoZrIrSi have been studied using the first-principles calculation based on density functional theory. Interchanging the positions of atoms, the calculations were performed for three types of Heusler alloy CoZrIrSi. The results clearly showed that all three types of Heusler alloy CoZrIrSi were structurally stable in ferrimagnetic phase and their total spin magnetic moments (μ t = 2μ B /cell) were in accordance with Slater-Pauling rule. Based on investigation of structural properties of Heusler alloy CoZrIrSi, it was found that the type 2 structure of CoZrIrSi was more stable than others due to its lowest cohesive energy. Based on the results of studies undertaken on electronic properties of Heusler alloy CoZrIrSi using GGA-PBE calculations, it was clearly seen that the type 2 structure possessed half-metallic characteristic due to overlapping between conduction and valance band at the Fermi level only for spin-down channel. Thus, type 2 structure of CoZrIrSi had 100% spin polarization. It can be considered a good candidate for spintronics applications. • Three types of quaternary Heusler alloy CoZrIrSi were ferrimagnetic. • The type 2 structure had half-metal characteristic with 100% spin polarization. • The total spin magnetic moment of three types of Heusler alloy CoZrIrSi, was found in compliance with Slater-Pauling rule. [ABSTRACT FROM AUTHOR]

• We have done a systematic study on the structural, magnetic, transport and electronic properties of three new CoRu-based Heusler alloys, CoRuMnGe, CoRuVAl and CoRuVGa. • All three alloys are expected to have high spin polarization with nearly half-metallic character. • Special emphasis is given to the transport measurements to understand the transport mechanism near the Curie temperature in these alloys. • Disorder studies reveal that half-metallic nature of the CoRuMnGe alloy is quite robust, and the reduced magnetization in the case of CoRuVGa arises due to anti-site disorder. • We propose CoRuMnGe to be a promising material for spintronic application because of its ordered structure, half metallicity, high Curie temperature (560 K) and high spin polarization. In this report, structural, electronic, magnetic and transport properties of quaternary Heusler alloys CoRuMnGe and CoRuVZ (Z = Al, Ga) are investigated. All the three alloys are found to crystallize in cubic structure. CoRuMnGe exhibits L2 1 structure whereas, the other two alloys have B2-type disorder. For CoRuMnGe and CoRuVGa, the experimental magnetic moments are in close agreement with the theory as well as those predicted by the Slater-Pauling rule, while for CoRuVAl, a relatively large deviation is seen. The reduction in the moment in case of CoRuVAl possibly arises due to the anti-site disorder between Co and Ru sites as well as V and Al sites. Among these alloys, CoRuMnGe has the highest T C of 560 K. Resistivity variation with temperature reflects the half-metallic nature in CoRuMnGe alloy. CoRuVAl shows metallic character in both paramagnetic and ferromagnetic states, whereas the temperature dependence of resistivity for CoRuVGa is quite unusual. In the last system, ρ vs. T curve shows an anomaly in the form of a maximum and a region of negative temperature coefficient of resistivity (TCR) in the magnetically ordered state. The ab initio calculations predict nearly half-metallic ferromagnetic state with high spin polarization of 91, 89 and 93% for CoRuMnGe, CoRuVAl and CoRuVGa respectively. In the case of CoRuMnGe, the XRD analysis reveals that the Co and Ru sites are equally probable. Hence, to investigate the electronic properties of the experimentally observed structure, the Co-Ru swap disordered structures of CoRuMnGe alloy are also simulated and it is found that the disordered structures retain half-metallic nature, high spin polarization with almost same magnetic moment as in the ideal structure. Nearly half-metallic character, high T C and high spin polarization make CoRuMnGe alloy promising for room temperature spintronic applications. [ABSTRACT FROM AUTHOR]

Heusler alloys possess some exceptional properties, such as high spin polarization and large Curie temperatures. These properties are quite sensitive to disorders. Therefore, it is quite important to investigate the effect of different disorders on electronic and magnetic properties of Heusler alloys. Keeping in view sensitivity of properties of Heusler alloys to disorder, effect of hydrostatic pressure, vacancies, swap and antisite disorder on electronic and magnetic properties of quaternary Heusler alloy CoRuFeSi is presented in this paper. Two concentrations of vacancy disorders, six type of swap disorders and twelve type of antisite disorders at four different concentrations have been studied. Under the effect of pressure, half-metallicity of CoRuFeSi is retained up to 30 GPa. A transition from perfect half-metallic to nearly half-metallic compound is observed above this pressure. In case of vacancy disorder, Co, Ru and Si vacancies are more probable to occur as compared to Fe vacancies. Among various swap disorders, Co-Ru, Co-Fe and Fe-Si swaps are most favourable due to low value of formation energies. Co-Ru and Fe-Si disordered structures shows 100% spin polarization at all concentrations which shows robustness of half-metallicity against these swap disorders. Among various antisite disorders, Co(Ru), Co(Si), Ru(Co), Ru(Si), Si(Co) and Si(Ru) have low values of formation energies and are most likely to occur. The value of energy gap decreased on introduction of various disorders which is due to emergence of new minority-spin states. These results would help in incorporating CoRuFeSi Heusler alloy in spintronic devices. • Co, Ru and Si mono-vacancies are more likely to occur. • Co-Ru swap disorder is most favorable among swap disorders. • Co(Ru) and Ru(Co) antisite disorders are most favorable among various antisite disorders. • These disordered structures retain perfect half-metallic behavior. [ABSTRACT FROM AUTHOR]