Phase transition and bulk properties of some polonide compounds: a comparative study

被引：4

作者：

Bhardwaj, Purvee ^{[1
]}

Singh, Sadhna ^{[1
]}

机构：

[1] Barkatullah Univ, Dept Phys, High Pressure Res Lab, Bhopal, India

来源：

PHASE TRANSITIONS | 2015年 / 88卷 / 09期

关键词：

crystal structure; high pressure; structural materials; mechanical properties; IV-VI SEMICONDUCTORS; ELECTRONIC-STRUCTURE; HIGH-PRESSURE; LEAD-CHALCOGENIDES; PBSE; COVALENCY; PHONON; NACL;

D O I：

10.1080/01411594.2015.1020312

中图分类号：

O7 [晶体学];

学科分类号：

0702 ; 070205 ; 0703 ; 080501 ;

摘要：

In the present paper the structural and electronic properties of polonides of lead, barium and calcium polonide (PbPo, BaPo and CaPo) have been reported. These properties have been studied using first principles calculations as well as the interionic potential model modified with the covalency effect. Gibbs free energy and enthalpy calculations show that these compounds undergo a structural phase transition from NaCl-type structure to CsCl-type structure. The electronic band structure and density of states of the PbPo, BaPo and CaPo have also been reported. The calculated equilibrium structural parameters are in good agreement with the available experimental results.

引用

页码：859 / 876

页数：18