ABSTRACT Density functional theory (DFT) based full-potential linearized augmented plane wave (FP-LAPW) method approach has been used to investigate the phase stability, pressure-induced phase transition and electronic properties of AlP, AlAs and AlSb compounds. The study has been performed for the zinc blende (B3), rocksalt (B1), wurtzite (B4), NiAs (B8) and CsCl (B2) phases. For structural properties, the Wu-Cohen generalized gradient approximation (WC-GGA) scheme was used while for band structure calculations, in addition to WC-GGA, the modified Becke–Johnson (mBJ) scheme was also used. Results show that the zinc blende phase is most stable amongst the other considered phases. Then the numerical results of the transition pressures have been predicted. The band structure calculations reveal that these compounds adopt a metallic behavior in rocksalt, NiAs and CsCl phases whereas they are semiconductor materials in zinc blende and wurtzite phases.

中文翻译：

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从第一原理计算得到的 AlX（X = P、As 和 Sb）化合物的相稳定性、压力诱导相变和电子特性。

摘要 基于密度泛函理论 (DFT) 的全电位线性增强平面波 (FP-LAPW) 方法已被用于研究 AlP、AlAs 和 AlSb 化合物的相稳定性、压力诱导相变和电子特性。该研究针对闪锌矿 (B3)、岩盐 (B1)、纤锌矿 (B4)、NiAs (B8) 和 CsCl (B2) 相进行。对于结构性质，使用了 Wu-Cohen 广义梯度近似 (WC-GGA) 方案，而对于能带结构计算，除了 WC-GGA 之外，还使用了改进的 Becke-Johnson (mBJ) 方案。结果表明闪锌矿相在其他考虑的相中最稳定。然后预测了过渡压力的数值结果。