Pressure Induced Structural Phase Transition in Actinide Monophospides: Ab Initio Calculations

被引：0

作者：

Makode, Chandrabhan ^{[1
]}

Sanyal, Sankar P. ^{[1
]}

机构：

[1] Barkatullah Univ, Dept Phys, Bhopal 462026, India

来源：

SOLID STATE PHYSICS: PROCEEDINGS OF THE 55TH DAE SOLID STATE PHYSICS SYMPOSIUM 2010, PTS A AND B | 2011年 / 1349卷

关键词：

Phase transition in solid; Band structure;

D O I：

10.1063/1.3605760

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The structural and electronic properties of monophospides of Thorium, Uranium and Neptunium have been investigated using tight binding linear muffin-in-orbital (TB-LMTO) method within the local density approximation (LDA). From present study with the help of total energy calculations it is found that ThP, UP and NpP are stable in NaCl - type structure under ambient pressure. The structure 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 to NpP). The calculated equilibrium lattice parameters and bulk modulus are in good agreement with experimental and theoretical work.

引用

页码：107 / 108

页数：2

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