First-principles calculations have been used to study the structural and electronic properties of BaS1–xSex ternary alloy using full-potential muffin-tin orbital’s (FP-LMTO) method within density functional theory (...First-principles calculations have been used to study the structural and electronic properties of BaS1–xSex ternary alloy using full-potential muffin-tin orbital’s (FP-LMTO) method within density functional theory (DFT). In this approach, the local-density approximation (LDA) and generalized gradient approximation (GGA) are used for the exchange-correlation (XC) potential. The effect of composition on lattice parameter, bulk modulus, band gap and effective mass was investigated. The deviations of the lattice constant from Vegard’s law and the bulk modulus from linear concentration depend- ence were observed for BaS1–xSex alloy. The microscopic origins of bowing parameter were explained using approach of Zunger and co-workers. Accordance is found from the comparison of our results with other experimental and theo- retical calculations.展开更多
文摘First-principles calculations have been used to study the structural and electronic properties of BaS1–xSex ternary alloy using full-potential muffin-tin orbital’s (FP-LMTO) method within density functional theory (DFT). In this approach, the local-density approximation (LDA) and generalized gradient approximation (GGA) are used for the exchange-correlation (XC) potential. The effect of composition on lattice parameter, bulk modulus, band gap and effective mass was investigated. The deviations of the lattice constant from Vegard’s law and the bulk modulus from linear concentration depend- ence were observed for BaS1–xSex alloy. The microscopic origins of bowing parameter were explained using approach of Zunger and co-workers. Accordance is found from the comparison of our results with other experimental and theo- retical calculations.
