Ab Initio Study of Pressure Induced Structural and Electronic Properties in TmPo

被引：0
|
作者：
Makode, Chandrabhan [1 ]
Panwar, Y. S. [2 ]
Aynyas, Mahendra [2 ]
Pataiya, Jagdish [1 ]
Sanyal, Sankar P. [1 ]
机构：
[1] Barkatullah Univ, Dept Phys, Bhopal 462026, India
[2] CSA Govt PG Coll, Dept Phys, Sehore 466001, India
来源：
PROCEEDINGS OF THE 59TH DAE SOLID STATE PHYSICS SYMPOSIUM 2014 (SOLID STATE PHYSICS) | 2015年 / 1665卷
关键词：
Structural phase transition; Electronic band structure; PHASE-TRANSITION;
D O I：
10.1063/1.4917595
中图分类号：
O59 [应用物理学];
学科分类号：
摘要：
We report an ab initio calculation of pressure induced structural phase transition and electronic properties of Thulium Polonide (TmPo). The total energy as a function of volume is obtained by means of self-consistent tight binding linear muffin-tin-orbital (TB-LMTO) method within the local density approximation (LDA). It is found that TmPo is stable in NaCl-type (B-1-phase) structure to CsCl-type (B-2-phase) structure of this compound in the pressure range of 7.0 GPa. We also calculate the lattice parameter (a(0)), bulk modulus (B-0), band structure and density of states. From energy diagram it is observed that TmPo exhibit metallic behavior. The calculated values of equilibrium lattice parameter and bulk modulus are in general good agreement.
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页数：2
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