First-principles calculations on the origins of the gap bowing in InAs1-xPx alloys

We perform self-consistent ab-initio calculations to study the structural, electronic and thermodynamic properties of InAs_1-xP_x alloy. The full potential-linearized augmented plane wave (FP-LAPW) method was employed within density functional theory (DFT). The ground-state properties are determined for the bulk materials (InAs and InP) as well as for the different concentration of their alloys. Deviations of the lattice constants from Vegard's law and the bulk modulus from linear concentration dependence (LCD) were observed. The microscopic origins of the gap bowing were explained by using the approach of Zunger and co-workers. The gap bowing for the alloy of interest was found to be mainly caused by the charge-exchange contributions. In addition, the thermodynamic stability of InAs_1-xP_x alloy was investigated by calculating the excess enthalpy of mixing ΔH_m and the calculated phase diagram showed a broad miscibility gap with a high critical temperature.     

Theoretical investigations on KClxBr1−x, KClxI1−x and KBrxI1−x: A first-principles study

Using first-principles total energy calculations within the full-potential linearized augmented plane wave (FP-LAPW) method, we have investigated the structural, electronic and thermodynamic properties of potassium halides (KCl_xBr_1−x, KCl_xI_1−x and KBr_xI_1−x), with x concentrations varying from 0% up to 100%. The effect of composition on lattice constants, bulk modulus, band gap and dielectric function was investigated. Deviations of the lattice constants from Vegard's law and the bulk modulus from linear concentration dependence (LCD) were observed for the three alloys. The microscopic origins of the gap bowing were explained by using the approach of Zunger and coworkers. On the other hand, the thermodynamic stability of these alloys was investigated by calculating the excess enthalpy of mixing ΔH_m as well as the phase diagram.     

Electronic structure calculations for BaSxSe1−x alloys

A series of first principles calculations have been carried out to study structural, electronic properties of BaS_xSe_1−x alloys. We have used the local density as well as the generalized gradient approximations for the exchange-correlation potential. The structural properties of these materials, in particular the composition dependence to the lattice constant and bulk modulus, are found to be linear. It is also found linear relationship between theoretical band gaps and 1/a² (where a is lattice constant).     

Electronic structure and magnetism of MnFeP1−xSix alloys from first-principles calculations

First-principles calculations of electronic structure and magnetic properties based on density-functional theory were performed for MnFeP_1−xSi_x (0.44?x?0.60) alloys which are considered as promising magnetocaloric refrigerants. We used the full-potential APW+lo method and treated the random order of P(Si) atoms in the ZrNiAl-type structure in a virtual-crystal approximation. A non-monotonic behavior of the alloy magnetization as a function of x was obtained, in qualitative agreement with experiment, and explained in terms of the spin-polarized densities of states.     

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

The first-principles full-potential linearized augmented plane-wave method within the generalized gradient approximation for the exchange-correlation functional is used to investigate the structural, electronic and magnetic properties of Zn_1−xCr_xSe (x=0.25, 0.5, 0.75 and 1.0). We find that Zn_1−xCr_xSe exhibits a half-metallic characteristic, and the ferromagnetic state is more favourable in energy than the antiferromagnetic state. The calculated total magnetic moment of Zn_1−xCr_xSe per Cr atom is 4.00 μ_B, which mainly arises from the Cr atom with a little contribution from the Se and Zn atoms. Furthermore, the robustness of half-metallicity with respect to the variation of lattice constants of Zn_1−xCr_xSe is discussed.     

Ab initio calculation of Ni50−xFexTi50

The structure, lattice dynamics and electronic band structure of Ni_43.75Fe_6.25Ti₅₀ were obtained using ab initio calculations. The phonon dispersion relations and phonon density of states were calculated using the direct method. The stability of Ni_50−xFe_xTi₅₀ structure for x=0.0, 6.25, 12.5, 25 has been investigated and shown that the orthorhombic structure is the most stable phase for x=25.     

Principal energy band gaps of the quaternary alloy AlxGa1−xSbyAs1−y

The correlated function expansion (CFE) interpolation procedure was presented to efficiently estimate principal energy band gaps and lattice constants of the quaternary alloy Al_xGa_1−xSb_yAs_1−y over the entire composition variable space. The lattice matching conditions between x and y for the alloy Al_xGa_1−xSb_yAs_1−y substrated to InAs and GaSb were obtained by optimizing the alloy lattice constant to that of the substrates. The corresponding principal band gaps (E(Γ), E(L), and E(X)) were also calculated along the lattice matching condition on each substrate (InAs and GaSb).     

Th3Ni2B2N3 a possible new superconducting compound: insights from electronic band structure

La₃Ni₂B₂N₃, which is similar to YNi₂B₂C and related borocarbides, was earlier studied by the electronic structure calculations [D.J. Singh, W.E. Pickett, Phys. Rev. B 51 (1995) 8668.], and was predicted to be a 3-D metal. In search of new compounds of the borocarbide and related families to get higher T_C, we have studied the compound Th₃Ni₂B₂N₃, by the first principles full potential electronic structure calculations by the linear augmented plane wave method. We get similar band structure for Th₃Ni₂B₂N₃ as found for La₃Ni₂B₂N₃, and the various atom-split component density of states show similar properties. The total electron density of states at Fermi level has been increased to about 92 states per Ry per f.u. as compared to 57 states per Ry per f.u. in La₃Ni₂B₂N₃. The main increase is due to the increased hybridization of the 5f states as seen by the more prominent low energy tail in the Th-component density of states. Based on this enhancement we predict Th₃Ni₂B₂N₃ to be a high temperature superconductor with a T_c in excess of 30 K.     

First-principles calculations of structural, elastic, electronic and optical properties of the antiperovskite AsNMg3

The density functional theory (DFT) calculations of structural, elastic, electronic and optical properties of the cubic antiperovskite AsNMg₃ has been reported using the pseudo-potential plane wave method (PP-PW) within the generalized gradient approximation (GGA). The equilibrium lattice, bulk modulus and its pressure derivative have been determined. The elastic constants and their pressure dependence are calculated using the static finite strain technique. We derived the bulk and shear moduli, Young's modulus and Poisson's ratio for ideal polycrystalline AsNMg₃ aggregate. We estimated the Debye temperature of AsNMg₃ from the average sound velocity. This is the first quantitative theoretical prediction of the elastic properties of AsNMg₃ compound, and it still awaits experimental confirmation. Band structure, density of states and pressure coefficients of energy gaps are also given. The fundamental band gap (Γ-Γ) initially increases up to 4 GPa and then decreases as a function of pressure. Furthermore, the dielectric function, optical reflectivity, refractive index, extinction coefficient, and electron energy loss are calculated for radiation up to 30 eV. The all results are compared with the available theoretical and experimental data.     

A quantitative understanding of pressure dependent conductivity of FeSi1−xGex

A new density of states model, referred to as the Gaussian density of states, is proposed for the quantitative understanding of the electrical conductivity behaviour of FeSi Kondo insulating system. The effects of electron correlation and disorder, responsible for the physical properties of this system, are judiciously incorporated in this model. Within the framework of this model, a detailed quantitative analysis of the temperature and pressure dependent electrical conductivity data of FeSi_1−xGe_x (x=0.0, 0.05 and 0.20) reported by Awadhesh Mani et al. [Phys. Rev. B 63 (2001) 115103] has been carried out. From these analyses the complicated pressure dependence of energy gap seen experimentally in these samples could be satisfactorily rationalized.     

Observation of self-regulating response in LixMyMn2−yO4 (M=Mn, Ni): A study using density functional theory

Density functional theory is used to understand the response of the transition metal-oxygen octahedra in Li_xMn₂O₄ and Li_xNi_0.5Mn_1.5O₄ to lithium intercalation and de-intercalation. Electronic structure computations on these compounds for x=0, 0.5 and 1 indicate that the 3d DOS of Mn is almost unaffected to variations in x. On the other hand, the oxygen 2p-DOS and to a lesser extent Ni 3d DOS are found to be sensitive to perturbation. The observations are explained on the grounds of self-regulating response, characteristic of systems having localized d states that communicate with a covalent manifold.     

Dependence of electronic properties on nitrogen concentration in GaAs1−xNx dilute alloys

Based on the pseudopotential scheme, the effect of nitrogen concentration on electronic properties of zinc-blende GaAs_1−xN_x alloys has been investigated for small amounts of N. The agreement between our calculated electronic band parameters and the available experimental data is generally reasonable. In agreement with recent experiment, we find that the incorporation of a few percent of N in the material of interest reduces substantially the fundamental band-gap energy and narrows the full valence band width. The electron and heavy hole effective masses are found to decrease rapidly when adding a concentration of nitrogen less than 0.005 in GaAs. This may increase the mobility of electrons and heavy holes providing new opportunities regarding the transport properties. The information derived from the present study shows that GaAs_1−xN_x (0?x?0.05) properties may have an important optoelectronic applications in infrared and mid-infrared spectral regions.     

First principles study of structural, elastic, electronic and optical properties of the cubic perovskite BaHfO3

First principles study of structural, elastic, electronic and optical properties of the cubic perovskite-type BaHfO₃ has been reported using the pseudo-potential plane wave method within the local density approximation. The calculated equilibrium lattice is in a reasonable agreement with the available experimental data. The elastic constants and their pressure dependence are calculated using the static finite strain technique. A linear pressure dependence of the elastic stiffnesses is found. Band structures show that BaHfO₃ is a direct band gap between the occupied O 2p and unoccupied Hf d states. The variation of the gap versus pressure is well fitted to a quadratic function. Furthermore, in order to understand the optical properties of BaHfO₃, the dielectric function, absorption coefficient, optical reflectivity, refractive index, extinction coefficient, and electron energy loss are calculated for radiation up to 30 eV. We have found that O 2p states and Hf 5d states play a major role in the optical transitions as initial and final states, respectively. This is the first quantitative theoretical prediction of the elastic, electronic and optical properties of BaHfO₃ compound, and it still awaits experimental confirmation.     

Structural, electronic, thermodynamic and optical properties of SrS1−xOx mixed crystals

The structural, electronic and thermodynamic properties of the SrS_1–xO_x ternary mixed crystals have been studied using the ab initio full potential linearized augmented plane wave (FP-LAPW) method within density functional theory. The effect of composition on lattice parameter, bulk modulus and band gap was investigated. The lattice constants from Vegard's law and the bulk modulus from linear concentration dependence were observed for the alloys. The microscopic origins of the gap bowing were explained by using the approach of Zunger and co-workers. The thermodynamic stability of these alloys was investigated by calculating the excess enthalpy of mixing ΔH_m as well as the phase diagram. In addition to FP-LAPW method, the composition dependence of the refractive index and the dielectric constant was studied by different models.     

First-principles study of the electronic and optical properties of rutile TiO2

The electronic, structural properties and optical properties of the rutile TiO₂ have been reported using the full potential linearized augmented plane wave (FP-LAPW) method as implemented in the WIEN2K code. We employed the generalized gradient approximation (GGA), which is based on exchange-correlation energy optimization to calculate the total energy. Also we have used the Engel-Vosko GGA formalism, which optimizes the corresponding potential for band structure calculations. Our results including lattice parameter, bulk modulus, density of states, the reflectivity spectra, the refractive index and band gap are compared with the experimental data. We present calculations of the frequency-dependent complex dielectric function ε(ω) and its zero-frequency limit ε₁(0).     

The effect of the violation of Vegard's law on the optical bowing in Si1 − xGex alloys

The effect of the deviation of the lattice parameters from Vegard's rule on the optical bowing of the fundamental gap in Si_{1 − x}Ge_x semiconductor alloys is discussed. Our computations are based on the pseudopotential method. To make allowance for the chemical disorder, the virtual-crystal approximation is used, including a correction to the alloy potential. Our results show that the bowing parameter is highly improved when the lattice relaxation effect is included which indicates the importance of the lattice mismatch in the electronic band structure calculations of IV-IV semiconductor alloys.     

Effect of nitrogen concentration on the electronic and vibrational properties of zinc-blende InNxP1-x(x < 0.01)

Taking into account the recent advances in the epitaxial growth of single-crystal InN leading to a drastic re-evaluation of its fundamental energy band gap, we have studied the electronic properties of InN_xP_1-x (x < 0.01) ternary alloy. Using the empirical pseudopotential method under the virtual crystal approximation, combined with the Harrison bond orbital model, the band gap at Γ, X and L points, the effective masses of the Γ valley and the electronic charge densities are calculated as a function of nitrogen composition. The fitted expressions of the energy band gaps indicate that the bowing parameter at Γ reached a broad value for very low nitrogen incorporation ( ). Furthermore, the band gap at Γ point decreases drastically with increasing nitrogen composition up to 1%. The elastic constants and the optical phonon frequencies are also reported. Our theoretical results provide a good agreement with the available data.     

Structural, electronic and optical calculations of CaxZn1−xO alloys: A first principles study

First principles density functional calculations, using full potential linearized augmented plane wave (FP-LAPW) method, have been performed in order to investigate the structural, electronic and optical properties of Ca_xZn_1−xO alloy in B1 (NaCl) phase. Dependence of structural parameters as well as the band gap values on the composition x have been analyzed in the range 0?x?1. Calculated electronic structure and the density of states of these alloys are discussed in terms of the contribution of Zn d, O p and Ca p and d states. Furthermore, optical properties such as complex dielectric constants ε(ω), refractive index including extinction coefficient k(ω), normal-incidence reflectivity R(ω), absorption coefficient α(ω) and optical conductivity σ(ω) are calculated and discussed in the incident photon energy range 0-45 eV.     

纤锌矿BexZn1-xO合金能隙弯曲系数的第一原理研究

采用密度泛函理论框架下的第一性原理平面波超软赝势方法, 对纤锌矿Be_xZn_1-xO合金进行能隙特性、弯曲系数和结构参数的计算. 结果表明: Be_xZn_1-xO合金的能隙和弯曲系数都随Be掺杂组分的增大而增大. 通过修正Be_xZn_1-xO合金的能隙值得知其合金弯曲系数b为6.02 eV, 这与实验值接近. 纤锌矿Be_xZn_1-xO合金的能隙弯曲系数过大主要来源于体积形变和电荷转移的贡献. 文中还分析了Be_xZn_1-xO合金的晶格常数、 平均键长和平均次近邻原子距离与Be组分的关系.     

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.