First-principles study of structural, electronic, and optical properties of cubic In AsNP1-- triangular quaternary alloys

In this paper, we investigated the structural, electronic and optical properties of InAs, InN and InP binary compounds and their related ternary and quaternary alloys by using the full potential linearized augmented plane wave（FP-LAPW）method based on density functional theory（DFT）. The total energie...

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Bibliographic Details
Published in中国物理B：英文版 Vol. 26; no. 1; pp. 425 - 432
Main Author I Hattabi A Abdiche F Soyalp R Moussa R Riane K Hadji S Bin-Omran R Khenata
Format Journal Article
LanguageEnglish
Published 2017
Subjects
三角
光学性质
全势线性缀加平面波
四元合金
密度泛函理论
电子结构
立方
第一性原理
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Summary:In this paper, we investigated the structural, electronic and optical properties of InAs, InN and InP binary compounds and their related ternary and quaternary alloys by using the full potential linearized augmented plane wave（FP-LAPW）method based on density functional theory（DFT）. The total energies, the lattice parameters, and the bulk modulus and its first pressure derivative were calculated using different exchange correlation approximations. The local density approach（LDA） and Tran–Blaha modified Becke–Johnson（TB-m BJ） approximations were used to calculate the band structure.Nonlinear variations of the lattice parameters, the bulk modulus and the band gap with compositions x and y are found.Furthermore, the optical properties and the dielectric function, refractive index and loss energy were computed. Our results are in good agreement with the validated experimental and theoretical data found in the literature.
Bibliography:11-5639/O4
In this paper, we investigated the structural, electronic and optical properties of InAs, InN and InP binary compounds and their related ternary and quaternary alloys by using the full potential linearized augmented plane wave（FP-LAPW）method based on density functional theory（DFT）. The total energies, the lattice parameters, and the bulk modulus and its first pressure derivative were calculated using different exchange correlation approximations. The local density approach（LDA） and Tran–Blaha modified Becke–Johnson（TB-m BJ） approximations were used to calculate the band structure.Nonlinear variations of the lattice parameters, the bulk modulus and the band gap with compositions x and y are found.Furthermore, the optical properties and the dielectric function, refractive index and loss energy were computed. Our results are in good agreement with the validated experimental and theoretical data found in the literature.
density functional theory; full potential linearized augmented plane wave; Tran–Blaha modified Becke–Johnson approximations; InAsxNyP1-x-y
ISSN:1674-1056
2058-3834