First principles predictions of electronic and elastic properties of BaPb2As2 in the ThCr2Si2-type structure

被引：2

作者：

Bourourou, Y. ^{[1
]}

Amari, S. ^{[1
,2
]}

Yahiaoui, I. E. ^{[1
]}

Bouhafs, B. ^{[1
]}

机构：

[1] Univ Djillali Liabes Sidi Bel Abbes, Lab Modelisat & Simulat Sci Mat, Sidi Bel Abbes 22000, Algeria

[2] Hassiba Benbouali Univ Chlef, Fac Nat & Life Sci, Ouled Fares 02000, Algeria

来源：

PHYSICA C-SUPERCONDUCTIVITY AND ITS APPLICATIONS | 2018年 / 544卷

关键词：

Superconductivity; BaPb2As2; FP-LAPW; LDA; Elastic properties; ARSENIDES; GAS;

D O I：

10.1016/j.physc.2017.10.013

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

A first-principles approach is used to predicts the electronic and elastic properties of BaPb2As2 superconductor compound, using full-potential linearized augmented plane wave plus local orbitals (FP-L/APW+lo) scheme within the local density approximation LDA. The calculated equilibrium structural parameter a agree well with the experiment while the c/a ratio is far away from the experimental result. The band structure, density of states, together with the charge density and chemical bonding are discussed. The calculated elastic constants for our compound indicate that it is mechanically stable at ambient pressure. Polycrystalline elastic moduli (Young's, Bulk, shear Modulus and the Poisson's ratio) were calculated according to the Voigte-Reusse-Hill (VRH) average. (C) 2017 Elsevier B.V. All rights reserved.

引用

页码：18 / 21

页数：4

共 21 条

[1] Superconducting and normal-state properties of APd2As2 (A = Ca, Sr, Ba) single crystals [J].