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
下载
收藏
页码：107 / 108
页数：2
相关论文
共 50 条
  • [1] Pressure induced structural phase transition and electronic properties of actinide monophospides: Ab-initio calculations
    Makode, Chandrabhan
    Sanyal, Sankar P.
    PHYSICA B-CONDENSED MATTER, 2011, 406 (17) : 3175 - 3179
  • [2] Pressure Induced Structural Phase Transition in Actinide Mono-bismuthides: Ab Initio Calculations
    Pataiya, J.
    Makode, C.
    Aynyas, M.
    Sanyal, Sankar P.
    PROCEEDING OF INTERNATIONAL CONFERENCE ON RECENT TRENDS IN APPLIED PHYSICS & MATERIAL SCIENCE (RAM 2013), 2013, 1536 : 931 - +
  • [3] Pressure-induced structural phase transition and electronic properties of actinide nitrides: Ab initio calculations
    Singh, A.
    Srivastava, V.
    Aynyas, M.
    Sanyal, S. P.
    PHYSICA B-CONDENSED MATTER, 2010, 405 (15) : 3106 - 3112
  • [4] Pressure-Induced Structural Phase Transition in RESb Compounds: ab initio Calculations
    Sahu, A. K.
    Singh, A.
    Jha, Prafulla K.
    Sanyal, Sankar P.
    SOLID STATE PHYSICS: PROCEEDINGS OF THE 55TH DAE SOLID STATE PHYSICS SYMPOSIUM 2010, PTS A AND B, 2011, 1349 : 111 - +
  • [5] Pressure Induced Phase Transition in Tin: ab-initio Calculations
    Mukherjee, Debojyoti
    Joshi, K. D.
    Gupta, Satish C.
    INTERNATIONAL CONFERENCE ON HIGH PRESSURE SCIENCE AND TECHNOLOGY, JOINT AIRAPT-22 AND HPCJ-50, 2010, 215
  • [6] Pressure induced structural phase transition in SnS — An ab initio study
    M. Rajagopalan
    G. Kalpana
    V. Priyamvadha
    Bulletin of Materials Science, 2006, 29 : 25 - 28
  • [7] Pressure induced structural phase transition in SnS -: An ab initio study
    Rajagopalan, M
    Kalpana, G
    Priyamvadha, V
    BULLETIN OF MATERIALS SCIENCE, 2006, 29 (01) : 25 - 28
  • [8] Ab initio calculations of pressure-induced structural phase transitions of GeTe
    Do, Gap-Seok
    Kim, Jinwoong
    Jhi, Seung-Hoon
    Park, Cheol-Hwan
    Louie, Steven G.
    Cohen, Marvin L.
    PHYSICAL REVIEW B, 2010, 82 (05):
  • [9] Pressure-induced phase transition and electronic structure of curium pnictides: Ab initio calculations
    Singh, A.
    Srivastava, V.
    Aynyas, M.
    Sanyal, S. P.
    JOURNAL OF NUCLEAR MATERIALS, 2010, 401 (1-3) : 60 - 64
  • [10] Ab initio prediction of pressure-induced structural phase transition of superconducting FeSe
    Rahman, Gul
    Kim, In Gee
    Freeman, Arthur J.
    JOURNAL OF PHYSICS-CONDENSED MATTER, 2012, 24 (09)
12345