Pressure-induced phase transition and structural properties of CrO2

被引：9
作者：
Wu, H. Y. [1 ]
Chen, Y. H. [2 ]
Deng, C. R. [1 ]
Su, X. F. [3 ]
机构：
[1] Chongqing Jiaotong Univ, Sch Sci, Chongqing 400074, Peoples R China
[2] N Univ China, Sch Chem Engn & Environm, Taiyuan 030051, Peoples R China
[3] Beijing Univ Civil Engn & Architecture, Sch Sci, Beijing 100044, Peoples R China
来源：
PHASE TRANSITIONS | 2012年 / 85卷 / 08期
基金：
中国国家自然科学基金;
关键词：
phase transition; structural property; transition metal dioxide; high pressure; ELASTIC PROPERTIES; ELECTRONIC-STRUCTURE; 1ST-PRINCIPLES; PSEUDOPOTENTIALS; SNO2;
D O I：
10.1080/01411594.2011.635522
中图分类号：
O7 [晶体学];
学科分类号：
0702 ; 070205 ; 0703 ; 080501 ;
摘要：
The structural properties and pressure-induced phase transitions of CrO2 have been investigated using the pseudopotential plane-wave method based on the density functional theory (DFT). The rutile-type (P4(2)/mnm), CaCl2-type (Pnnm), pyrite-type (Pa3), and CaF2-type (Fm-3m) phases of CrO2 have been considered. The structural properties such as lattice parameters, bulk moduli and its pressure derivative are consistent with the available experimental data. The second-order phase-transition pressure of CrO2 from the rutile phase to CaCl2 phase is 10.9 GPa, which is in good agreement with the experimental result. The sequence of these phases is rutile-type -> CaCl2-type -> pyrite-type -> CaF2-type with the phase-transition pressures 10.9, 23.9, and 144.5 GPa, respectively. The equation of state of different phases has also been presented. It is more difficult to compress with the increase of pressure for different phases of CrO2.
引用
收藏
页码：708 / 717
页数：10
相关论文
共 50 条
  • [41] Pressure-induced phase transition of BeO
    Alptekin, Sebahaddin
    Durandurdu, Murat
    [J]. SOLID STATE COMMUNICATIONS, 2009, 149 (9-10) : 345 - 348
  • [42] Pressure-induced structural phase transition and elastic properties of rare earth Pr chalcogenides and pnictides
    Varshney, Dinesh
    Shriya, Swarna
    Varshney, Meenu
    Khenata, R.
    [J]. PHASE TRANSITIONS, 2015, 88 (01) : 30 - 58
  • [43] Pressure-induced phase transition in α-MnS
    Ishida, Y
    Mita, Y
    Kobayashi, M
    Endo, S
    Mochizuki, S
    [J]. JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, 2004, 272 : 428 - 429
  • [44] Pressure-induced phase transition of BaH2:: post Ni2In phase
    Kinoshita, K.
    Nishimura, M.
    Akahama, Y.
    Kawamura, H.
    [J]. SOLID STATE COMMUNICATIONS, 2007, 141 (02) : 69 - 72
  • [45] The pressure-induced structural phase transition of fluorene studied by Raman spectroscopy
    Terzidou, A. G. V.
    Sorogas, N.
    Pinakidou, F.
    Paloura, E. C.
    Arvanitidis, J.
    [J]. VIBRATIONAL SPECTROSCOPY, 2021, 115
  • [46] Theoretical study of the pressure-induced structural phase transition of ScSb and YSb
    Rodríguez-Hernández, P
    Muñoz, A
    [J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2005, 101 (06) : 770 - 773
  • [47] Pressure-induced phase transition phenomena in NpSe and NpTe
    Gour, A.
    Singh, Sadhna
    [J]. JOURNAL OF ALLOYS AND COMPOUNDS, 2010, 504 (02) : 427 - 430
  • [48] Pressure-induced phase transition of zinc nitride chlorine
    Li, Xiaofeng
    Tao, Yaping
    Lv, Jian
    Hu, Ziyu
    Liu, Zhong-Li
    [J]. COMPUTATIONAL MATERIALS SCIENCE, 2015, 106 : 175 - 179
  • [49] Pressure-induced phase transition in Glycinium maleate crystal
    Silva, R.
    de Castro, A. J. Ramiro
    da Silva Filho, J. G.
    de Sousa, F. F.
    Paraguassu, W.
    Freire, P. T. C.
    Facanha Filho, P. F.
    [J]. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2021, 262
  • [50] PRESSURE-INDUCED PHASE-TRANSITION IN MERCUROUS CHLORIDE
    PRASAD, TR
    MURTHY, KS
    IYENGAR, L
    RAO, KVK
    [J]. PRAMANA, 1979, 12 (05) : 523 - 525
12345