BaBeS的相稳定性和光电特性：基于密度泛函理论的模拟

Phase stability and optoelectronic characteristics of BaBeS: a DFT-based simulation.

作者信息

Gagui S, Bendjeddou H, Meradji H, Chouial B, Hadjoudja B, Ghemid S, Khenata R, Kushwaha A K, Rai D P, Omran S Bin, Wang Xiaotian

机构信息

Département des Sciences de la Matière, Université Larbi Ben M'hidi, Oum el Bouaghi, Algeria.

Laboratory of Semiconductors, Department of Physics, University of Badji-Mokhtar, Annaba, Algeria.

出版信息

J Mol Model. 2020 May 21;26(6):147. doi: 10.1007/s00894-020-04370-z.

DOI:10.1007/s00894-020-04370-z

PMID:32435992

Abstract

The structural stability and optoelectronic properties of the ternary BaBeS alloys along with the pure binary compounds BaS and BeS in the rock-salt (B1) and zinc-blende (B3) phases were investigated by the density functional theory (DFT) within the full-potential linearized augmented plane wave (FP-LAPW) method implemented in the Wien2k package. The generalized gradient approximation of Wu and Cohen (WC-GGA) was used for the exchange-correlation potential (V) to compute the equilibrium structural parameters, lattice constant (a), and bulk modulus (B). In addition to the GGA approach, the modified Becke-Johnson potential of Tran and Blaha (TB-mBJ) scheme coupled with the spin-orbit interaction was used to calculate the band gap energies. Results reveal that BaS, BaBeS, and BaBeS compounds are stable in the rock-salt phase, while BaBeS and BeS are found to be stable in the zinc-blende phase. The computed results for the band structures and optical constants are compared with other available theoretical calculations and experimental measurements.

摘要

采用Wien2k软件包中实现的全势线性缀加平面波（FP-LAPW）方法，通过密度泛函理论（DFT）研究了三元BaBeS合金以及纯二元化合物BaS和BeS在岩盐（B1）和闪锌矿（B3）相中的结构稳定性和光电性质。采用Wu和Cohen的广义梯度近似（WC-GGA）来计算交换关联势（V），以确定平衡结构参数、晶格常数（a）和体模量（B）。除了GGA方法外，还采用了Tran和Blaha的修正Becke-Johnson势（TB-mBJ）方案并结合自旋轨道相互作用来计算带隙能量。结果表明，BaS、BaBeS和BaBeS化合物在岩盐相中稳定，而BaBeS和BeS在闪锌矿相中稳定。将计算得到的能带结构和光学常数结果与其他可用的理论计算和实验测量结果进行了比较。