A comparative study of a Heusler alloy Co2FeGe using LSDA and LSDA+U

We have calculated the on-site Coulomb repulsion (U) for the transition elements Co and Fe. To study the impact of Hubbard potential or on-site Coulomb repulsion (U) on structural and electronic properties the calculated values of U were added on GGA and LSDA. We performed the structure optimization of Co₂FeGe based on the generalized gradient approximation (GGA and GGA+U). The calculation of electronic structure was based on the full potential linear augmented plane wave (FP-LAPW) method and local spin density approximation (LSDA) as well as exchange correlation LSDA+U. The Heusler alloy Co₂FeGe fails to give the half-metallic ferromagnetism (HMF) when treated with LSDA. The LSDA+U gives a good result to prove that Co₂FeGe is a HMF with a large gap of 1.10 eV and the Fermi energy (E_F) lies at the middle of the gap of minority spin. The calculated density of states (DOS) and band structure show that Co₂FeGe is a HMF when treated with LSDA+U.     

Density functional study of the half-metallic ferromagnetism in Co-based Heusler alloys Co2MSn (M = Ti, Zr, Hf) using LSDA and GGA

The half-metallic state in the Heusler alloys Co₂MSn (M = Ti, Zr, Hf) was studied by means of first principles calculation, using both, the Local Spin Density Approximation (LSDA) and the Generalized Gradient Approximation (GGA) to the exchange-correlation energy. While the GGA calculation shows that the three alloys are half-metallic ferromagnets, the LSDA results show that they are ferromagnetic but not half-metallic systems. The difference between the exchange-correlation functionals is analyzed through the electronic structure of the alloys. The origin of the gap in the minority spin channel for GGA calculations is discussed.     

Theoretical study of the electronic and magnetic properties of Co2Cr1−xVxAl

We have investigated the electronic and magnetic properties of the doped Heusler alloys Co₂Cr_1−xV_xAl(x=0, 0.25, 0.5, 0.75, 1) using first-principles density functional theory within the generalized gradient approximation (GGA) scheme. The calculated results reveal that with increasing V content the lattice parameter slightly increases; both cohesive energy and bulk modulus increase with increasing x. The magnetic moment of the Co(Cr) sites increases with V doping; the total spin moment of these compounds linearly decreases. We also have performed the electronic structure calculations for Co₂Cr_1−xV_xAl with positional disorder of Co-Y(Cr,V)-type and Al-Y(Cr,V)-type. It is found that formation of Al-Y-type disorder in Co₂Cr_1−xV_xAl alloys is more favorable than that of Co-Y-type disorder. Furthermore, we found that Co₂Cr_1−xV_xAl of the L2₁-type structure have a half-metallic character. And the stability of L2₁ structure will enhance, however, the Curie temperature decreases as the V concentration increases. The disorder between Cr(V) and Al does not significantly reduce the spin polarization of the alloys Co₂Cr_1−xV_xAl.     

Half-metallic antiferromagnetism in the ordered Cr1 − xCaxSb alloy from first-principles calculations

Compared to half-metallic ferromagnets, half-metallic antiferromagnets (precisely called half-metallic fully compensated ferrimagnets) are more promising candidates for spintronic applications since their zero magnetization leads to lower stray fields and thus tiny energy losses. Using the first-principles calculations, we have systematically investigated the electronic and magnetic properties of the ordered Cr_1 − xCa_xSb alloy. It is found that Cr_1 − xCa_xSb with x=0.125, 0.25, 0.5 and 0.75 all are half-metals like zinc-blende CrSb and CaSb. Interestingly, Cr_0.25Ca_0.75Sb is a half-metallic antiferromagnet with complete spin polarization, and the half-metallic antiferromagnetism is robust against the lattice compression and expansion and the choice of electronic exchange and correlation functional.     

Pressure and disorder effects on the half-metallic character and magnetic properties of the full-Heusler alloy Co2FeSi

We investigate the pressure and site disorder effects on the half-metallicity and magnetic properties of the full-Heusler alloy Co₂FeSi using first-principles density functional theory within the GGA and GGA+U schemes. The calculated lattice constant, bulk modulus and total magnetic moments are in excellent agreement with recent experiments. The volume compression leads to a slight increase of the minority band gap, i.e., the half-metallic properties of Co₂FeSi can maintain under pressure. The disorder calculations reveal that Fe–Co type disorder significantly destroys the half-metallic character and reduces the spin polarization of Co₂FeSi while disorder between Fe and Si can maintain half-metallic properties. Our results also show that the Fe–Co type disorder leads to degradation of the magnetism while the Fe–Si type disorder affects hardly the magnetism as observed in Co₂FeSi.     

Co doping effects on structural, electronic and magnetic properties in Mn2VGa

The electronic structure and magnetic properties of Co-doped Heusler alloys (Mn_1−xCo_x)₂ VGa (x=0.0, 0.25, 0.5, 0.75, 1.0) have been studied by first-principles calculations. The results show that the lattice constants decrease with increasing Co content except x=1.0. The spin polarization for x=0.5 is only 34%, much lower than the other concentrations. The compounds of x=0.0, 0.25 show nearly half-metallicity because the Fermi level slightly touches the valence bands. And the compounds of x=0.75, 1.0 exhibit the half-metallic character with 100% spin polarization. It is found the local moments of Mn(Co) basically show a linear increasing trend while the moments of V show a linear decreasing trend with increasing doping concentration. However, the local moments for x=0.5 quite depart from the linear trend. The majority-spin component at the Fermi level increases while the minority-spin component at the Fermi level decreases with the substitution of Co atoms for Mn atoms when x≤0.75. For x≥0.75, the majority-spin component remains more or less the same and the gap in the minority DOS increases with Co doping. The majority spin states are shifted to valence bands and the majority spin states around E_F increase due to a leakage of charge from the unoccupied spin-up states to the occupied majority states with increasing Co content.     

First-principles study of electronic structure and magnetism of cubic Al1−xErxN using the LSDA+U approach

First-principles calculations, by means of the full-potential augmented plane wave method using the LSDA+U approach (local spin density approximation with Hubbard-U corrections), have been carried out for the electronic structure of the Al_0.75Er_0.25N. The LSDA+U method is applied to the rare-earth 4? states. We have investigated the electronic and magnetic properties.The Al_0.75Er_0.25N is shown to be a semiconductor, where the filled ? states are located in the valence bands and the empty ones above the conduction band edge. The magnetic interaction of the rare-earth ion with the host states at the valence and conduction band edges has been investigated and discussed.     

First principles study of half-metallic ferromagnetism in Zn1−xEuxS

Density functional theory calculations by using both generalized gradient approximation (GGA) method and the GGA with considering strong correlation effect (GGA+U) for various Eu concentrations x (=0.00, 0.25, 0.50, and 0.75). It is found that after the Europium incorporation, a new localized band appears between the valence and conduction bands, which corresponds to the majority spin of Eu-4f states, the strong correlation effects is very important for the 4f orbit of the Eu atom in ZnEuS. We find that Zn_1−xEu_xS exhibits a half-metallic characteristic, and the ferromagnetic state is more favorable in energy than the antiferromagnetic state. Structural properties are determined from the total energy calculations, and we discuss the electronic structures, total and partial densities of states and local moments.     

First-principle study of the electronic,magnetic and structural characteristics of the Mn2CoAs1−xAlx (x = 0,0.25,0.50,0.75) Heusler alloys

First-principles density functional theory approach is adopted to determine the electronic, magnetic and structural characteristics of the Mn₂CoAs_1−xAl_x (x = 0,0.25,0.50,0.75) Heusler alloys. The computations are carried out by WIEN2k code based on full-potential linearized augmented plane wave method (FP-LAPW). Moreover, the exchange-correlation energy functional is treated at the level of the generalized gradient approximation (GGA). Analysis of our computed results of the electronic band structure, as well as the density of states of the Mn₂CoAs compound, show it a stable and half-metallic material with an energy band gap value of 0.48 eV. The calculated spin gap values are: 0.627 eV, 0.22 eV and 0.188 eV for Mn₂CoAs_0.75Al_0.25, Mn₂CoAs_0.50Al_0.50 and Mn₂CoAs_0.25Al_0.75 respectively. Furthermore, the calculated total magnetic moment of the Mn₂CoAs (4 µB) is found to be in agreement with the Slater–Pauling rule. Thus, our calculations show the Mn₂CoAs_1−xAl_x (x = 0, 0.25, 0.50, 0.75) Heusler alloys potential materials for near future applications in spintronic because of their half-metallic ferromagnetism property.     

First-principles investigations of Cr doping effects on electronic structure and magnetic properties in Sr2FeReO6

The electronic structures and magnetic properties of double perovskites Sr₂Fe_1−xCr_xReO₆ (x=0.0, 0.25, 0.5, 0.75, 1.0) have been studied within the local spin density approximation (LSDA) and LSDA+U schemes. The calculated results reveal that with increasing Cr content the cell volume shrinks 2.61%; the Fe/Cr site magnetic moment decreases while the Re-site moment increases. The total spin magnetic moment linearly decreases with the Cr doping from 3.00μB for x=0.00 down to 1.00μB for x=1.00 per formula unit. The magnetic coupling constants increase with increasing x. The electronic structure calculations indicate that the electronic concentration in the Re spin-down subband slightly increases resulting from the increase of bonding-antibonding interaction between the localised and the delocalised states in spin-down band; the coupling of O-2p_↑ and transition-metal-3d_↑ is substantially enhanced with the Cr doping. We discuss the origin of the anomalously high TC of Cr-doped Sr₂FeReO₆ compounds in terms of band hybridization effects.     

The role of Co impurities and oxygen vacancies in the ferromagnetism of Co-doped SnO2: GGA and GGA+U studies

The electronic structure and ferromagnetic stability of Co-doped SnO₂ are studied using the first-principle density functional method within the generalized gradient approximation (GGA) and GGA+U schemes. The addition of effective U_Co transforms the ground state of Co-doped SnO₂ to insulating from half-metallic and the coupling between the nearest neighbor Co spins to weak antimagnetic from strong ferromagnetic. GGA+U_Co calculations show that the pure substitutional Co defects in SnO₂ cannot induce the ferromagnetism. Oxygen vacancies tend to locate near Co atoms. Their presence increases the magnetic moment of Co and induces the ferromagnetic coupling between two Co spins with large Co-Co distance. The calculated density of state and spin density distribution calculated by GGA+U_Co show that the long-range ferromagnetic coupling between two Co spins is mediated by spin-split impurity band induced by oxygen vacancies. More charge transfer from impurity to Co-3d states and larger spin split of Co-3d and impurity states induced by the addition of U_Co enhance the ferromagnetic stability of the system with oxygen vacancies. By applying a Coulomb U_O on O 2 s orbital, the band gap is corrected for all calculations and the conclusions derived from GGA+U_Co calculations are not changed by the correction of band gap.     

A DFT study of the electronic and magnetic properties of Fe2MnSi1−xGex alloys

We performed density functional theory (DFT) calculations to study the structural, electronic and magnetic properties of Fe₂MnSi_1−xGe_x alloys (x=0, 0.25, 0.50, 0.75, and 1.00). The lattice constant is found to increase linearly as a function of Ge concentration with a decrease in the formation energy. The total magnetic moment is found to be 3 μ_B for all alloys with the most contribution from Mn local magnetic moments. Iron atoms, however, exhibit much smaller spin moments about 10% of the bulk value. It seems that due to the proximity of Fe, magnetic moments have been induced on the sp atoms, which couple antiferromagnetically with Fe and Mn spin moments. Although, the band gap remains almost constant (0.5 eV), the spin–flip gap decreases as a function of x.     

Ab-initio calculations of Co-based diluted magnetic semiconductors Cd1−xCoxX (X=S, Se, Te)

Ab-initio calculations are performed to investigate the structural, electronic and magnetic properties of spin-polarized diluted magnetic semiconductors composed of II-VI compounds Cd_1−xCo_xX (X=S, Se, Te) at x=0.25. From the calculated results of band structure and density of states, the half-metallic character and stability of ferromagnetic state for Cd_1−xCo_xS, Cd_1−xCo_xSe and Cd_1−xCo_xTe alloys are determined. It is found that the tetrahedral crystal field gives rise to triple degeneracy t_2g and double degeneracy e_g. Furthermore, we predict the values of spin-exchange splitting energies Δ_x(d) and Δ_x(p−d) and exchange constants N₀α and N₀β produced by the Co 3d states. Calculated total magnetic moments and the robustness of half-metallicity of Cd_1−xCo_xX (X=S, Se, Te) with respect to the variation in lattice parameters are also discussed. We also extend our calculations to x=0.50, 0.75 for S compounds in order to observe the change due to increase in Co.     

Spin-polarized structural, electronic and magnetic properties of diluted magnetic semiconductors Cd1−xMnxTe in zinc blende phase

We have investigated the structural, electronic and magnetic properties of the diluted magnetic semiconductor (DMS) Cd_1−xMn_xTe (for x=0.75 and 1.0) in the zinc blende (B3) phase by employing the ab-initio method. Calculations were performed by using the full potential linearized augmented plane wave plus local orbitals (FP-L/APW+lo) method within the frame work of spin-polarized density functional theory (SP-DFT). The electronic exchange-correlation energy is described by generalized gradient approximation (GGA). We have calculated the lattice parameters, bulk modulii and the first pressure derivatives of the bulk modulii, spin-polarized band structures, and total and local densities of states. We estimated the spin-exchange splitting energies Δ_x(d) and Δ_x(pd) produced by the Mn3d states, and we found that the effective potential for the minority spin is more attractive than that of the majority spin. We determine the s-d exchange constant N₀α (conduction band) and p-d exchange constant N₀β (valence band) and these somewhat agree with a typical magneto-optical experiment. The value of calculated magnetic moment per Mn impurity atom is found to be 4.08 μ_B for Cd_0.25Mn_0.75Te and 4.09 μ_B for Cd_0.0Mn_1.0Te. Moreover, we found that p-d hybridization reduces the local magnetic moment of Mn from its free space charge value of 5.0 μ_B and produces small local magnetic moments on the nonmagnetic Cd and Te sites.     

First-principles and Monte Carlo combinational study on Zn1−xCoxO diluted magnetic semiconductor

The electronic structures and magnetic properties of Zn_1−xCo_xO (x=5.55%,8.33%,12.5%) are studied using first-principles calculations in combination with Monte Carlo (MC) simulation. The combinational method makes possible a complete simulation from the microscopic magnetic interaction to macroscopic magnetic behavior. The calculated results from first principles indicate that the ferromagnetic ground state is stabilized by a half-metallic electronic structure which originates from the strong hybridization between Co 3d electrons and O 2p electrons. With the magnetic coupling strengths obtained from first-principles calculations, the MC simulation predicts the ferromagnetism of Zn_1−xCo_xO (x=5.55%,8.33%,12.5%) with , which is consistent with the experimental facts.     

Electronic structure and optical properties of TbNi5−xCux

In this paper we present theoretical investigation of optical conductivity for intermetallic TbNi_5−xCu_x series. Within the framework of LSDA+U calculations, electronic structure for x=0, 1, 2 is calculated and additionally optical conductivity is obtained. Disorder effects of Cu for Ni substitution on a level of LSDA+U densities of states (DOS) are taken into account via averaging over all possible Cu ion positions in the unit cell for given doping level x. Gradual smoothing of optical conductivity structure at 2 eV together with simultaneous intensity growth at 4 eV corresponds to increase of Cu and decrease of Ni content.     

Half-metallic magnetism of Co2CrX (X=As, Sb) Heusler compounds: An ab initio study

In this study, we present the electronic, magnetic, and structural properties of two novel half-metallic full-Heusler compounds, Co₂CrAs and Co₂CrSb, in cubic L2₁ geometry. The calculations are based on the density functional theory within plane-wave pseudopotential method and spin-polarized generalized gradient approximation of the exchange-correlation functional. The electronic band structures and density of states of the systems indicate half-metallic behavior with vanishing electronic density of states of minority spins at Fermi level, which yields perfect spin polarization. The calculated magnetic moments of both systems in L2₁ structure are 5.00 μ_B, which are largely localized on the chromium site. The energy gaps in minority spin states are restricted by the 3d-states of cobalt atoms on two different sublattices. The formation enthalpies for both structures are negative indicating stability of these systems against decomposition into stable solid compounds.     

First-principles study of structural, electronic and magnetic properties in Cd1−xFexS diluted magnetic semiconductors

In this paper, we report theoretical investigations of structural, electronic and magnetic properties of ordered dilute ferromagnetic semiconductors Cd_1−xFe_xS with x=0.25, 0.5 and 0.75 in zinc blende (B3) phase using all-electron full-potential linear muffin tin orbital (FP-LMTO) calculations within the density functional theory and the generalized gradient approximation. The analysis of band structures, density of states, total energy, exchange interactions and magnetic moments reveals that both the alloys may exhibit a half-metallic ferromagnetism character. The value of calculated magnetic moment per Fe impurity atom is found to be 4 μ_B. Moreover, we found that p-d hybridization reduces the local magnetic moment of Fe from its free space charge value of 4 μ_B and produces small local magnetic moments on Cd and S sites.     

Ferromagnetism,half-metallicity and spin-polarised electronic structures characterisation insights in Ca1−xTixO

ABSTRACT

In this study, we have computed the structural, electronic and half-metallic ferromagnetic properties of Ca_1?xTi_xO compounds at concentrations x?=?0.125, 0.25, 0.5 and 0.75 by employing the first-principle approaches of density functional theory. The generalised gradient approximation of Wu and Cohen (GGA-WC) is used to calculate the structural parameters, whereas the electronic structures and magnetic properties are characterised by the accurate Tran–Blaha-modi?ed Becke–Johnson potential (TB-mBJ). The lattice constant, bulk modulus and indirect gap of CaO are in good agreement with other theoretical and experimental results. The Ca_0.25Ti_0.75O at x?=?0.75 has metallic ferromagnetic nature. The Ca_0.875Ti_0.125O, Ca_0.75Ti_0.25O and Ca_0.50Ti_0.50O compounds have total magnetic moments of 2?μ_B per Ti atom with a half-metallic character, a spin polarisation of 100% and a large half-metallic gap of 1.345?eV for x?=?0.125. Therefore, the Ca_1?xTi_xO material with a low concentration of Ti is a true half-metallic ferromagnet and seems to be a promising candidate for semiconductor spintronics.     

First principles study of half-metallic ferromagnetism in Cr-doped CdTe

We report a systematic study of the structural, electronic and magnetic properties of Cr-doped CdTe for various Cr concentrations x (=0.25, 0.5, 0.75 and 1.0) using first principles calculations based on the density functional theory (DFT). The electronic band structure of the alloy has been calculated using the Wu-Cohen (WC) as well as the Angel-Vosko (EV) generalized gradient approximation (GGA) for the exchange-correlation potential. The analysis of the density of states (DOS) curves shows the half-metallic ferromagnetic character with half-metallic gap more than 0.52 eV. While the origin of half-metallic ferromagnetism is explained, the band structure calculations are used to determine s (p)-d exchange constants N₀α (conduction band) and N₀β (valence band) that agree with typical magneto-optical experiment. It is found that the p-d hybridization reduces the magnetic moment of Cr from its free space charge value and produces small magnetic moments on the Cd and Te sites. Lastly, we discuss the robustness of half-metallicity with respect to the variation of lattice constants of the Cr_xCd_1−xTe alloys.