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Because of their technological interest in electronics, optoelectronics, sensor technology, and spectroscopic photon counting X-ray photodiode, the AlxIn1-xP alloys have been studied extensively. The ground state structure, mechanical, electronic, optical, and thermodynamic properties for the ternary alloys AlxIn1-xP in the cubic structure are presented. The theoretical calculations are performed using the generalized gradient approximation (GGA) and the semilocal modified Becke–Johnson (mBJ). Although the mBJ (GGA) energy band gap varies nonlinearly with Al concentration, the obtained values agree well with the available experimental data. Interestingly, it is found that at 83% Al, a transition from direct to indirect gap occurs because the binary compounds InP and AlP compounds have a direct band gap ( Γ → Γ ) and an indirect band gap ( Γ → X ), respectively. The thermodynamic study reveals that AlxIn1-xP alloys are stable at high temperature, with the existence of a solid solution for all compositions. Furthermore, at the critical composition xc = 0.55, the value of the direct band gap varies in the narrow range 2.429–2.413 eV, corresponding to the wavelengths 514–513 nm. Consequently, this range of energy band gap recommends the ternary AlxIn1-xP alloys for optoelectronic device applications, such as solar cells or photovoltaic. [ABSTRACT FROM AUTHOR]

Structural, electronic, magnetic and thermodynamic main features for Ni1-xTixO ternary alloys in rock-salt structure with Ti content in the range 0≤x≤1 were studied using the full potential Linearized augmented plane wave (FP-LAPW) method within density functional theory. The exchangecorrelation potential was calculated by the generalized gradient approximation. The analysis of the electronic density of states curves allowed the computation of the magnetic moments which are considered to lie along (010) axes. The thermodynamic stability of this alloy was investigated by calculating the excess enthalpy of mixing ΔHm as well as the phase diagram. In addition, the Monte Carlo simulations have been exploited to calculate the transition temperature and magnetic coercive field in the alloy. [ABSTRACT FROM AUTHOR]

Structural, electronic, optical and thermodynamic properties of the SrTeO alloys (0 ≤ x ≤ 1) in rock-salt phase are calculated using the full potential-linearized augmented plane wave (FP-LAPW) method within density functional theory. The exchange-correlation potential for structural properties was calculated by the standard local density approximation (LDA) and GGA (PBE) and the new form of GGA (WC) which is an improved form of the most popular Perdew-Burke-Ernzerhof (PBE), while for electronic properties, in addition to LDA, GGA corrections; Engel-Vosko GGA (EV-GGA) and modified Becke-Johnson (mBJ) schemes were also applied. The results show that the use of GGA (WC) in our calculations is more appropriate than GGA and LDA and gives a good description of structural properties such as lattice parameters and bulk modulus. Our investigation on the effect of composition on lattice constant, bulk modulus and band gap for ternary alloys shows almost nonlinear dependence on the composition. In addition to FP-LAPW method, the composition dependence of the refractive index and the dielectric constant was studied by different models. On the other hand, the thermodynamic stability of this alloy was investigated by calculating the excess enthalpy of mixing Δ H as well as the phase diagram. [ABSTRACT FROM AUTHOR]

Abstract: First principles calculations have been performed within the framework of density functional theory to investigate the structural, electronic and thermodynamic properties of Sr x Cd1−x O ternary alloys. The exchange-correlation potential for structural properties was calculated by the standard local density approximation (LDA) and GGA (PBE), a more accurate nonempirical density functional generalized gradient approximation (GGA), as proposed by Wu and Cohen [Physical Review B 73 (2006) 235116], while for electronic properties, the Engel and Vosko GGA (EVGGA) and the modified Becke–Johnson (MBJ) of the exchange-correlation energy and potential, respectively, are used. Deviation of the lattice constants from Vegard's law and bulk modulus from linear concentration dependence (LCD) were observed for the ternary alloys. The MBJ band gaps values agree well with the available experimental results. In addition the thermodynamic stability of the alloys was investigated by calculating the critical temperatures of alloys. [Copyright &y& Elsevier]

On the basis of ab initio calculations employing density functional theory (DFT), we investigate the structural, electronic, optical and thermodynamic properties of two binaries: PbS and PbSe in rock-salt structures. In addition, several compositions with various ordered structures of PbS1-xSex alloys were studied. The calculations were performed using the full potential linearized augmented plane wave (FP-LAPW) method within the generalized gradient approximation (GGA). Various quantities, such as equilibrium lattice constants, bulk modulus, band structures and refractive index for all Se-concentrations are presented. 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 ΔHm as well as the phase diagram. [ABSTRACT FROM AUTHOR]

On the basis of ab initio calculations employing density functional theory (DFT), we investigate the structural, electronic, optical and thermodynamic properties of two binaries: PbS and PbSe in rock-salt structures. In addition, several compositions with various ordered structures of PbS1-xSex alloys were studied. The calculations were performed using the full potential linearized augmented plane wave (FP-LAPW) method within the generalized gradient approximation (GGA). Various quantities, such as equilibrium lattice constants, bulk modulus, band structures and refractive index for all Se-concentrations are presented. 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 ΔHm as well as the phase diagram. [ABSTRACT FROM AUTHOR]

Abstract: Using first-principle method, we investigate the structural, electronic, optical and thermodynamic properties of the strontium semiconductors Pb1− x Sr x S with 25%, 50% and 75% of Sr. The calculations are performed by using the full-potential linearized augmented plane wave (FP-LAPW) method. As exchange–correlation potential we used the generalized gradient approximation (GGA) of Perdew et al. The variation of the calculated equilibrium lattice constant versus concentration shows that a small deviation from Vegard’s law is clearly visible with downward bowing parameter equal to 0.009Å. The bulk modulus as a function of x for Pb1− x Sr x S alloy shows a significant deviation from the linear concentration dependence (LCD) with downward bowing equal to 6.62GPa. The different roles of structural and chemical effects on the gap bowing and its variation with composition are identified and discussed. In addition, density of states and optical properties were calculated and compared to the available experimental data and previous theoretical works. 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. [ABSTRACT FROM AUTHOR]

Abstract: The structural, electronic and thermodynamic properties of the SrS1– x O 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 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. [Copyright &y& Elsevier]

Abstract: The ab initio full potential linearized augmented plane wave (FP-LAPW) method within density functional theory was applied to study the structural and electronic properties of the compounds SrS, SrSe, SrTe and their alloy SrS1−xSex in the NaCl structure. Results are obtained using both the local density approximation (LDA) and the generalized gradient approximation (GGA) for the exchange-correlation potentials. The ground-state properties, like lattice constant and bulk modulus obtained from our calculations agree very well with experimental and other theoretical calculations. We present the main features of electronic properties, where the electronic band structure shows that the fundamental energy gap is indirect . Moreover the alternative form of GGA proposed by Engel and Vosko (GGA-EV) is also used for band structure calculations. Results obtained with this approximation show that significant improvement over other theoretical work are closer to the experimental data. The effect of composition on lattice parameter and bulk modulus was investigated. Deviations of the lattice constant from Vegard’s law and the bulk modulus from linear concentration dependence were observed for the alloy. Moreover, the microscopic origins of the gap bowing were explained. In addition the thermodynamic stability of the alloy was investigated by calculating the critical temperature for SrS1−xSex alloy. [Copyright &y& Elsevier]