Spin-polarized Band Structure Research Articles

First Principle Insight into the Structural, Optoelectronic, Half Metallic, and Mechanical Properties of Cubic Perovskite NdInO3

The structural, optoelectronic, magnetic, and elastic properties of cubic perovskite NdInO3 have been analyzed by spin-polarized density functional theory. The computed values of total energies of the optimized systems reveal that ferromagnetic phase is energetically stable rather than paramagnetic phase of cubic NdInO3 compound. Furthermore, the spin-polarized band structure and density of states elucidate the half metallic nature of the studied material due to a different response of both spin channels; spin-up electrons illustrate metallic character, while spin-down electrons display a direct band gap (M–M) semiconducting behavior. The elastic parameters indicate anisotropic and brittle characteristics; further, the total magnetic moment of the cubic NdInO3 perovskite (3 μB) is mainly due to the Nd site with very feeble contribution of In and O atoms. The complete set of optical parameters demonstrate that cubic NdInO3 is active in visible–ultraviolet region. Based on these results, NdInO3 is categorized as a half metallic ferromagnetic compound, which might be used in spintronics and optoelectronic devices.

Ab-initio prediction of the mechanical, magnetic and thermoelectric behaviour of perovskite oxides XGaO3 (X = Sc, Ti, Ag) using LDA+U functional: For optoelectronic devices

The mechanical, magnetic and thermoelectric properties of spin polarized XGaO3 (X = Sc, Ti, Ag) perovskite oxides in cubic phase have been investigated using LDA + U functional through ab-initio study based on density functional theory (DFT) in the framework of WIEN2K simulation code. The Full Potential Linearized Augmented Plane Wave (FP-LAPW) technique along with PBE-GGA functional have been used to optimize the systems and determining exchange-correlation potential. However, in order to address on-site self-interactions error and overcome limitations of PBE-GGA functional, LDA + U has been employed because Hubbard parameter ‘U’ is found an appropriate remedy to consider on-site self-interactions, and to calculate improved electronic energy band gap. All spin polarized band structures reveal indirect band gap with different energies Eg (eV) such as ↑↓ 0.98 eV for ScGaO3, ↑1.05 eV and ↓1.70 eV for TiGaO3, ↑1.13 eV and ↓2.19 eV for AgGaO3. Thus, all compounds are semiconductor in nature. The analysis of spin polarized total and partial density of states unveil that ScGaO3 is non-magnetic material, whereas, TiGaO3 and AgGaO3 are characterized by strong exchange splitting of 3d (Ti) and 4d (Ag) states with significant spin magnetic moments, i.e., 1.0002 μB and −2.0002 μB, respectively. The elastic constants, i.e., Bulk, Young and Shear moduli, Poisson’s coefficient, Anisotropy factor, Pugh’s ratio, Cauchy pressure and melting temperature are calculated through Viogt-Reuss-Hill approximation. The thermoelectric response of the considered perovskites has been determined through semi-classical Boltzmann transport theory in the framework of BoltzTraP simulation code. Basic understandings of the mechanical, magnetic and thermoelectric properties of these compounds are studied for the first time in this manuscript.

Predicting the stable Type-I phase of [formula omitted] (X= Co, Fe, Os) compounds and its thermodynamic, electronic and magnetic properties from first-principles calculations

We use Density Functional Theory (DFT) within the Generalized Gradient Approximation (GGA) and Perdew-Burke-Ernzerhof (PBE) exchangecorrelation GGA-PBE functional to predict the structure, magnetic, electronic, mechanical and thermodynamic properties of XMnSb alloys. Both the CoMnSb and FeMnSb compounds are discovered to be ferromagnetichalf-metallic alloys, while the OsMnSb compound is found to be metallic. The elastic constants and moduli revealed these compounds to be mechanically and dynamically stable. From the Pughs and Frantsevichs ratios, both CoMnSb and OsMnSb compounds are ductile materials, while FeMnSb is brittle. In the present calculations, the Zener (Shear) factors predicted both FeMnSb and OsMnSb to be anisotropic, while CoMnSb is isotropic in nature. Although OsMnSb is found to be metallic, the calculated electronic spin-polarized band structure predicted semiconducting CoMnSb and FeMnSb to be half-metallic, with the minority-spin band structures having band gaps of 0.97 and 1.04 eV respectively. Due to a high value of Debye temperature, CoMnSb possesses a stronger covalent bond than both FeMnSb and OsMnSb. Finally, the melting temperature of the compounds is predicted to be 1685.12 ± 300 K, 1535.06 ± 300 K, and 1614.73 ± 300 K in CoMnSb, FeMnSb, and OsMnSb respectively.

First-principles search for half-metallic ferromagnetism in CsCrZ2 (Z = O, S, Se or Te) Heusler alloys

Exploring highly spin-polarized materials is crucial for the development of spin-based devices. In this paper, we investigate the atomic structure, electronic, half-metallic and magnetic properties of the CsCrZ2 (Z = O, S, Se or Te) Heusler alloys, by performing first-principles calculations based on density functional theory (DFT). The geometry optimization process shows that the alloys are more stable in Cu2MnAl type structure than in Hg2CuTi one. To find a magnetic ground state, the total energy of the alloys is calculated in the non-magnetic (NM), ferromagnetic (FM) and anti-ferromagnetic (AFM) ordering. We find that, the FM ordering yields the lowest energy, thereby confirming that the alloys are FM in the ground state. On computing the cohesive and formation energy in the ground state, it is found that alloys are chemically and thermodynamically stable, respectively. Spin polarized band structures and density of states (DOS) demonstrate that the CsCrO2, CsCrS2 and CsCrSe2 alloys are true half-metals with 100% spin-polarization at the Fermi level, while the CsCrTe2 alloy is predicted as highly spin polarized material. Furthermore, the CsCrO2, CsCrS2 and CsCrSe2 alloys possess 2.529, 2.250 and 2.050 eV gaps in the spin down band structure, respectively. The calculated total magnetic moments reveal that half-metallic alloys have an integral total magnetic moment of 3.000 μB, which satisfies the Slater-Pauling rule Mt = Zt-16. The main contribution to the total magnetic moment comes from the Cr atoms (about 3.9 μB). Furthermore, the Curie temperature TC calculated within classical Heisenberg model is estimated to be about 822 K (CsCrO2), 685 K (CsCrS2), 753 K (CsCrSe2) and 636 K (CsCrTe2). The obtained high spin polarization and above room temperature FM ordering make the materials as promising materials to be used in spintronic technology.

Electronic structure and x-ray magnetic circular dichroism in ferroelectric CaMnTi2O6

We study the electronic and magnetic properties of ferroelectric ${\mathrm{CaMnTi}}_{2}{\mathrm{O}}_{6}$ within density functional theory using the generalized gradient approximation (GGA) with the consideration of strong Coulomb correlations $(\mathrm{GGA}+U)$ in the framework of the fully relativistic spin-polarized Dirac linear muffin-tin orbital band structure method. The x-ray absorption spectra (XAS) and x-ray magnetic circular dichroism (XMCD) at the Mn, Ti ${L}_{2,3}$, and O $K$ edges have been investigated theoretically. The calculated results are in good agreement with experimental data. The core-hole effect in the final state as well as the effect of the electric quadrupole ${E}_{2}$ and magnetic dipole ${M}_{1}$ transitions have been investigated. The core-hole effect has improved the agreement with the experimental XAS and XMCD spectra at the Ti and Mn ${L}_{2,3}$ edges.

First-principles study of magnetic and thermoelectric properties of SnFe2O4 and SnCo2O4 spinels

In this article, the physical properties of SnFe2O4 and SnCo2O4 have been investigated by means of the full-potential linearized augmented-plane-wave method within Density functional theory and semiclassical Boltzmann transport theory. Calculations of the electronic and magnetic properties are executed by using the WIEN2k code whereas the BoltzTraP code is used to calculate the thermoelectric properties. Calculations of the spin-polarized band structures (BS) and density of states (DOS) illustrated the studied materials as half-metallic in nature. Analysis of the energetic stability of ferromagnetic (FM) and antiferromagnetic (AFM) states revealed the FM state as the stable ground state for these materials. The exchange energies, John-Teller energy and hybridization ensure the origin of ferromagnetism in these compounds is associated with electron spin rather than Fe2+ and Co2+ clustering. Furthermore, we comprehensively investigated the spin polarization and Curie temperature of these compounds. Investigations of the thermoelectric properties indicated that the electrical and thermal conductivity ratio fits the Wiedmann Franz law. The thermoelectric power factors and figures-of-merit demonstrated appropriate thermoelectric efficiency of the studied compounds.

Structural and electronic properties of two-dimensional hydrogenated Xenes

Structural and electronic properties of pristine two-dimensional group IV Xenes (X = C, Si, Ge, Sn, Pb) and hydrogenated Xenes are studied, using density functional theory (DFT) calculations with and without spin–orbit coupling (SOC). The pristine hexagonal monolayer Xenes show buckled structure upon relaxation except graphene. The buckling increases linearly from graphene to plumbene. The band structures without SOC of group-IV Xenes are semi-metallic. However, inclusion of SOC mainly opens the bandgap at the Dirac point. Semi hydrogenation leads to enhanced buckling in all Xenes which indicate a tendency towards more sp3 like structures. The electronic structures of semi hydrogenated Xenes do not show Dirac cones. Spin polarized band structures show magnetism with magnetic moment of 1.0 and all SH Xenes are magnetic semiconductor except SH plumbene. Full hydrogenation vanishes buckling upon relaxation and the structure becomes planar implying sp2-like hybridization. The band structures for fully hydrogenated Xenes turns out to be semiconducting and the Dirac cones also disappear. The bandgap changes from indirect to direct at FH stanene, while FH plumbene turns out to be semi-metallic. SOC gives rise to bandgap of 0.47 eV in FH plumbene, which is otherwise a semi-metal.

Half-metallic stability of the Heusler alloys TiZrIrZ (Z = Al, Ga, and In) under volumetric strain and tetragonal deformation

The study of the structural, mechanical, and magneto-elctronic properties of TiZrIrZ (Z = Al, Ga, In) quaternary Heusler alloys was performed using full-potential linearized augmented plane-wave (FP-LAPW) method, based on the density functional theory (DFT) with generalized gradient approximation (GGA). The findings show that the ferromagnetic phase of Type I atomic arrangement is energetically favorable. The calculated spin-polarized band structures of TiZrIrZ (Z = Al, Ga, and In) reveal that they are half-metallic materials, with indirect band gaps (half-metallic gaps) of 1.01(0.41 eV), 0.96(0.37 eV), and 0.91 (0.43 eV) in the minority spin channel, respectively. The ferromagnetism of TiZrIrZ alloys is caused by the d-orbitals of Ti and Zr atoms and the total magnetic moments verify the Slater–Pauling rule: $$M_{t} = Z_{t} - 18$$. The calculated Curie temperatures of TiZrIrZ (Z = Al, Ga, and In) are 545 K, 566 K, and 574 K, respectively. Moreover, the half-metallicity of all these alloys is kept by the volumetric strain and tetragonal deformation in the relatively large ranges, for the lattice parameter and c/a ratio, respectively.

Study of magnetism in Fe doped CoCr2O4 using magnetic Compton scattering and first-principles computations

Temperature dependent spin momentum densities of polycrystalline CoCr2-xFexO4 (x = 0.4 and 1) with inverse spinel structure have been measured using magnetic Compton spectrometer. Estimated site specific and absolute spin moments are compared with the magnetization measurements to deduce the orbital magnetic moments. To supplement the present magnetic Compton scattering data, spin-polarized relativistic band structure calculations employing Korringa-Kohn-Rostoker Green’s-function formalism have also been performed. Ferri-magnetic nature of CoCr2-xFexO4 (x = 0.4 and 1) systems have been explained on the basis of distribution of Fe and Co atoms between tetrahedral and octahedral sites. The suggested mixed spinel structure arrangement is supported by experimentally observed spin magnetic moments and minimum ground state energies which shows the potential of magnetic Compton spectroscopy in resolving the structural-cum-magnetic issues of such oxides.

First-principles investigation of the structural, electronic, magnetic, thermodynamic and optical properties of the cubic Sr1-xMnxS ternary alloys

This article reports the structural, electronic, magnetic, thermodynamic and optical properties of the Sr1-xMnxS ternary alloys, this type of research is useful for discovering a new efficient material suitable for spintronic. The systematic calculations were performed using density functional theory under the framework of the full potential linearized augmented plane wave (FP-LAPW). It is verified that all the investigated systems are in a stable ferromagnetic phase in comparison to the other magnetic structures. The optimized structural properties reveal that the calculated equilibrium lattice parameters decrease with the increase of the concentration of Mn elements, and some other features were computed too, such as the bulk modulus (B) and its pressure derivatives (B′). The study revealed important prediction about the spin polarized band structure and electronic density of state calculations for Sr1-xMnxS that exhibit semiconducting nature. In addition, the analysis of the magnetic properties of Sr1-xMnxS alloys shows that the value of the total magnetic moment equal to 5μB per Mn atom. Moreover, the thermodynamic properties are studied and investigated using the quasi-harmonic model. Finally, the optical properties are described by calculating the absorption coefficients, dielectric function along with real and imaginary part of the dielectric function.

Electronic structure and spin texture of Mo/N co-doped polar 2D-SiC

Incorporation of Mo and surface symmetry are critical in determining the spin polarisation and texture of a two-dimensional matrix. The spin-polarised band structure and spin texture of a honeycomb monolayer consisting of Mo doped into a 4H-SiC (0 0 1) substrate are investigated using the first-principles plane-wave pseudopotential method based on the density functional theory. The four-fold degenerate energy band that crosses the Fermi level in the interval Γ → M → K → Γ reveals that d electrons with small-polaron behaviour act as itinerate conductive electrons, accounting for the magnetic anisotropy of the material. Interestingly, the spin-texture results demonstrate that both Rashba and Dresselhaus-type spin–orbit couplings coexist in this polar matrix. The incorporation of an N atom within a 2D-SiC-Mo monolayer not only increases the total magnetic moment but also widens the energy band gap of the 2D matrix.

Study of effect of hydrostatic pressure on structural, electronic and magnetic properties of In0.75Mn0.25P using density functional theory

In this paper, the investigation of effect of hydrostatic pressure on the structural, electronic and magnetic properties of In0.75Mn0.25P Diluted Magnetic Semiconductor in Zinc Blende (B3) phase at 0 GPa–26 GPa pressure range is done using first principal calculations as implemented in Spanish Initiative for Electronic Simulations with Thousands of Atoms (SIESTA) code.The theoretical investigation of electronic and magnetic properties of this compound represents that the compound is half-metallic ferromagnet and show 100% spin polarization at different values of pressure. It is found that forbidden energy band gap increases with increase in pressure as spin polarized band structures experience changes with applied pressure. The calculated results show that lattice constant and volume of compound decreases along-with increase in induced local magnetic moments values of non-magnetic indium and phosphorus atoms with applied pressure.

Extraction of magnetic circular dichroism effects from blended mixture of magnetic linear dichroism signals in the cobalt/Scotch tape system

Circular dichroism (CD) signals revealed in some materials may arise from different origins during measurements. Magnetic field dependent CD (MCD) emanating from the spin-polarized band provides direct insight into the spin–spin interband transitions in magnetic materials. On the contrary, natural CD effects which are artefactual signals resulting from the linear polarization (LP) components during the polarization modulation with a photo-elastic modulator in anisotropic polymer systems were usually observed. There is no simple method to reliably distinguish MCD effect due to spin polarized band structures from natural CD effect, which limits our understanding of the magnetic material/polymer hybrid structures. This paper aims to introduce a general strategy of averaging out the magnetic linear dichroism (MLD) contributions due to the anisotropic structure and disentangling MCD signal(s) from natural MCD signal(s). We demonstrate the effectiveness of separating MCD from natural MCD using rotational MCD measurement and presented the results of a sample with Co thin film on polymer Scotch tape (unplasticized polyvinyl chloride) glued on a quartz substrate. We demonstrate that the proposed method can be used as an effective tool in disentangling MCD and natural MCD effects, and it opens prospects to study the magnetic material /polymer hybrid systems.

Inducing opto-electronic and spintronic trends in bilayer h-BN through TMO3 clusters incorporation: Ab-initio study**Project supported by the National Natural Science Foundation of China (Grant No. 51876049) and the Fund from the Higher Education Commission, Pakistan under SRGP (Grant No. 21-1778/SRGP/R&D/HEC/2017).

The band structure, magnetism, charge distribution, and optics parameters of TMO3–h-BN hybrid systems are investigated by adopting first-principles study (FPS) calculations. It is observed that the TMO3 clusters add finite magnetic moments to bilayer h-BN (BL/h-BN), thereby making it a magnetic two-dimensional (2D) material. Spin-polarized band structures for various TMO3–BL/h-BN hybrid models are calculated. After the incorporation of TMO3, BL/h-BN is converted into semimetal or conducting material in spin up/down bands, depending on the type of impurity cluster present in BL/h-BN lattice. Optics parameters are also investigated for the TMO3–BL/h-BN complex systems. The incorporation of TMO3 clusters modifies the absorption and extinction coefficient in visible range, while static reflectivity and refraction parameter increase. It can be surmised that the TMO3 substitution in BL/h-BN is a suitable technique to modify its physical parameters thus making it functional for nano/opto-electronic applications, and an experimental approach can be adapted to reinforce the outcomes of this study.

Electronic structures and magnetic behavior of Al-, Si-, P- and Cl-doped ZnS

Electronic and magnetic properties of ZnS doped with nonmagnetic elements Al, Si, P and Cl are calculated using density functional theory (DFT) with the generalized gradient approximation plus the modified Becke-Johnson potential (GGA+mBJ). The calculations reveal that Al-, Si- and P-doped ZnS exhibit half-metallic behavior with a total magnetic moment of 3.0, 2.0 and 1.0 μΒ respectively, while Cl-doped ZnS remains nonmagnetic. The spin-polarized electronic band structures calculations show that dopants induce impurity bands in ZnS band gap, reducing the gap value from 3.52 eV to 2.51, 2.83 and 3.35 eV for Al-, Si- and P-doped ZnS respectively. Besides, the defect formation energies calculations show that Al-, Si- and P-doped ZnS could be realized experimentally under the Zn-rich condition. Consequently, Al, Si and P could be promising nonmagnetic dopants to get ZnS-based diluted magnetic semiconductor (DMS).

Electronic structures, elastic, magnetic properties and half-metallicity in PtONa3 anti-perovskite

The structural, elastic, electronic and magnetic properties of the cubic [Formula: see text] anti-perovskite are investigated by means of the full-potential linearized augmented plane wave (FP-LAPW) method based on the density functional theory (DFT). We have used three approximations: the generalized gradient (GGA), the GGA+[Formula: see text][Formula: see text], where [Formula: see text] is on-site Coulomb interaction correction, and the modified Becke–Johnson (mBJ-GGA). The elastic constants [Formula: see text] show that our compounds are ductile and anisotropic. The results obtained for the spin-polarized band structure and the density of states show a half-metallic behavior for the compounds using the GGA, GGA+[Formula: see text][Formula: see text] and mBJ-GGA approaches. These results make [Formula: see text] a promising candidate for spintronics applications.

A first-principle investigation of NO2 adsorption behavior on Co, Rh, and Ir-embedded graphitic carbon nitride: Looking for highly sensitive gas sensor

First-principle calculations were performed to investigate the adsorption behavior of NO2 gas on the pristine graphitic carbon nitride (gCN) and transition metals (TM)-embedded gCN systems (TM = Co, Rh, and Ir elements) in order to explore the sensing capabilities of gCN systems as toxic gas sensor. The results of adsorption energy revealed that NO2 gas was physisorbed on the pristine gCN, whereas this gas was strongly chemisorbed on the TM-embedded gCN. Additionally, it was found that the interaction of NO2 gas with Ir-embedded gCN (−4.47 eV) is much higher than those of the Co and Rh-embedded systems, alluding to its suitability as a highly sensitive gas sensor. The obtained results displayed that the electronic and magnetic properties of the gCN systems remarkably modulated by chemisorption of NO2 gas. The strong interactions between the TM-embedded gCN and NO2 gas induced dramatic changes on the conductivity of the systems and led a large reduction in the band gap energy. The results of spin-polarized band structure and density of states indicated that with adsorption of NO2 gas over the Rh- and Ir-embedded gCN, the magnetic moment of these systems remarkably reduced from 0.10 to 0.07 and 0.01 μB, respectively. Additionally, the results of partial density of states indicated that with adsorption of NO2 gas over the pristine and TM-embedded gCN systems, the sharp peaks close to the Fermi energy levels of TM-embedded gCN were significantly increased in comparison with the pristine gCN, thanks to the large charge transfer from d-orbitals of the TM atoms to p-orbitals of NO2 gas. Furthermore, the results of optimized structure showed that with embedding Co-, Rh-, and Ir-elements and also adsorption of NO2 gas on the gCN, the initial planar structure of the pristine gCN automatically became wrinkle. Finally, based on the obtained results, it can be concluded that the high adsorption energy and considerable charge transfer between NO2 gas and Ir-embedded gCN make this system as an excellent candidate for NO2 gas sensor applications.

First principles study on the structural, electronic, mechanical and lattice dynamical properties of XRhSb (X = Ti and Zr) paramagnet half-Heusler antimonides

The half-Heusler TiRhSb and ZrRhSb alloys in the formation of face-centered cubic MgAgAs-type structure, which conforms to the space group with 216 as the space number, have been investigated using Generalized Gradient Approximation (GGA) implemented in Density Functional Theory (DFT). The calculated formation enthalpies and the plotted energy-volume curves of different types of structural phases (α, β, and γ) in these alloys indicate that the γ-phase structure is the best energetically suitable structure. In addition, TiRhSb and ZrRhSb alloys have been found as paramagnetic (PM) with the investigation of antiferromagnetic (AFM), ferromagnetic (FM), and paramagnetic (PM) orders in the most stable γ-phase structure. Therefore, their electronic, mechanical, and dynamical properties have been examined in the γ structural phase and paramagnetic order. These alloys have semiconducting nature due to the observed same band gaps in both the majority and minority spin channels of the calculated spin-polarised electronic band structure. These calculated band gaps are 0.75 eV for γ-TiRhSb and 1.18 eV for γ-ZrRhSb. The predicted elastic constants indicate that the alloys in this study are mechanically stable and show nearly isotropic behavior in the γ structural phase. Also, the minimum and the diffuson thermal conductivites have been determined for these alloys. Finally, the calculated phonon dispersion spectras for the γ-TiRhSb and γ-ZrRhSb half-Heusler antimonide alloys show the dynamic stability of these systems.

Electronic structure, mechanical, thermoelectric, optical, and thermodynamic properties of yttrium‐based quaternary Heusler alloys

We give a detailed study of ground state properties, magnetism, mechanical, thermoelectric, thermodynamic, and optical properties of rare-earth–based quaternary Heusler YFeMnAl and YFeMnGa alloys using the DFT and post-DFT methods. The structure optimizations, display the LiMgPdSn-type structure as stable phase with F-43 m symmetry. The spin-polarized band structure shows the alloys as perfect half-metallics with indirect band gap of 0.364 eV in YFeMnAl and 0.391 eV in YFeMnGa. The magnetism also supports their half-metallic character with an integral value of 3.00 μB estimated using the Slater-Pauling curve rule. Mechanical stability is calculated using the elastic constants which define their ductile nature. Transport coefficients are investigated to see their capability as green energy sources where thermopower “S” measurements at room temperature are −29 μVK−1 for YFeMnAl and −9 μVK−1 for YFeMnGa, with negative sign displaying their n-type majority heat carriers. Conversion efficiency of these materials descripts the figure of merit as 0.22 for YFeMnAl and 0.86 for YFeMnGa, respectively. The thermodynamic parameters like the heat capacity, Debye temperature, Grüneisen parameter, thermal expansion coefficient, and volume against pressure and temperature are sued to infer their stability at extreme conditions.

First-Principles Study of Ferromagnetism in Iron Chromite Spinels: FeCr2O4 and CrFe2O4

The structural, electronic and magnetic properties of FeCr2O4 and CrFe2O4 spinels have been investigated by the first-principles approach based on density functional theory (DFT) and the full-potential linearized augmented plane-wave method, within the generalized gradient approximation (GGA-PBE) and GGA-[Formula: see text] scheme. The stability of these spinels in the normal and inverse phases is evaluated. The spin-polarized electronic band structures and density of states of FeCr2O4 calculated by GGA-PBE and GGA-[Formula: see text] show that the minority spin channel has metallic nature and the majority spin channel has a half-metallic (HM) gap of 0.25[Formula: see text]eV and 1.30 eV, respectively. CrFe2O4 shows that both minority and majority spin channels have metallic nature when using GGA-PBE and half-semiconducting behavior with half-semiconductor gap of 0.71[Formula: see text]eV when using GGA-[Formula: see text], with magnetic moment of 2[Formula: see text][Formula: see text] per formula unit. Analysis of density of states of these compounds indicates that the magnetic moment mainly originates from the strong spin-polarization of 3[Formula: see text] states of Fe and Cr atoms. Presence of HMF in FeCr2O4 and CrFe2O4 spinels makes these compounds promising compounds for spintronic applications.