未找到相关数据
Structural parameters, band-gap bowings and phase diagrams of zinc-blende Sc1-xInxP ternary alloys: A FP-LAPW study
被引：0
作者：
机构：
[1] López-Pérez, William
[2] Simon-Olivera, Nicolás
[3] Molina-Coronell, Javier
[4] González-García, Alvaro
[5] González-Hernández, Rafael
来源：
López-Pérez, W. (wlopez@uninorte.edu.co)
|
1600年
/
Elsevier Ltd卷
/
574期
关键词：
Using first-principles total-energy calculations;
we investigate the structural;
electronic and thermodynamic properties of the cubic Sc 1-xInxP semiconducting alloys. The calculations are based on the fullpotential linearized-augmented plane wave (FP-LAPW) method within density functional theory (DFT). The exchange-correlation effect is treated by both local-density approximation (LDA) and generalizedgradient approximation (GGA). In the latter approach;
both Perdew-Burke-Ernzerhof (PBE) and EngelVosko (EV) functional of the exchange-correlation energy were used. The effect of atomic composition on structural parameters;
band-gap energy;
mixing enthalpy and phase diagram was analyzed for x = 0;
0.25;
0.5;
0.75;
1. Lattice constant;
bulk modulus;
and band-gap energy for zinc-blende Sc1-xIn xP alloys show nonlinear dependence on the aluminium composition x. Deviations of the lattice constant from Vegard's law;
and deviations of the bulk modulus and band-gap energy from linear concentration dependence (LCD) were found. The variation of the calculated equilibrium lattice constant versus indium concentration shows a small deviation from Vegard's law with upward bowing parameter of -0.043 Å and -0.058 Å for PBE and LDA;
respectively. The bulk modulus as a function of indium composition shows a small deviation from the linear concentration dependence (LCD) with upward bowing equal to -0.790 GPa using PBE;
and with net downward bowing of 0.847 GPa using LDA. The results show that the band gap undergoes a direct (X→ X)-to-direct (C→ C) transition at a given indium composition x. The physical origin of the band-gap bowing in zinc-blende Sc1-xInxP semiconducting alloys was investigated. The calculated excess mixing enthalpy is positive over the entire indium composition range. © 2013 Elsevier B.V. All rights reserved;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
Journal article (JA)
引用
收藏
相关论文