Pressure induced structural phase transition and electronic properties of actinide monophospides: Ab-initio calculations

被引：3
|
作者：
Makode, Chandrabhan [1 ,2 ]
Sanyal, Sankar P. [2 ]
机构：
[1] Corporate Inst Sci & Technol, Bhopal 462021, India
[2] Barkatullah Univ, Dept Phys, Bhopal 462026, India
来源：
PHYSICA B-CONDENSED MATTER | 2011年 / 406卷 / 17期
关键词：
Electronic band structure; Metallic; Structural phase transition; TB-LMTO; X-RAY-DIFFRACTION; ELASTIC PROPERTIES; CHALCOGENIDES; PNICTIDES; NACL;
D O I：
10.1016/j.physb.2011.05.020
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
We have investigated the structural and electronic properties of monophospides of thorium, uranium and neptunium. The total energy as a function of volume is obtained by means of the self-consistent tight binding linear muffin-tin-orbital (TB-LMTO) method within the local density approximation (LDA). From the present study with the help of total energy calculations it is found that ThP, UP and NpP are stable in NaCl-type structure at ambient pressure. The structural stability of ThP, UP and NpP changes under the application of pressure. We predict a structural phase transition from NaCl-type (B-1-phase) structure to CsCl-type (B-2-phase) structure for these phospides in the pressure range of 37.0-24.0 GPa (ThP-NpP). We also calculate lattice parameter (a(0)), bulk modulus (B-0), band structure and density of states. From energy band diagram it is observed that ThP, UP and NpP exhibit metallic behavior. The calculated equilibrium lattice parameters and bulk modulus are in good agreement with experimental and theoretical work. (C) 2011 Elsevier B.V. All rights reserved.
引用
收藏
页码：3175 / 3179
页数：5
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