First principles study of structural, magnetic and electronic properties of half-metallic CrO2 under pressure

被引:0
|
作者
V. Srivastava
M. Rajagopalan
S. P. Sanyal
机构
[1] Barkatullah University,Department of Physics
[2] Anna University,Department of Physics
来源
关键词
71.15.Mb Density functional theory, local density approximation, gradient and other corrections; 71.15.Nc Total energy and cohesive energy calculations; 75.50.-y Studies of specific magnetic materials;
D O I
暂无
中图分类号
学科分类号
摘要
A first-principles tight-binding linear muffin tin orbital (TB-LMTO) method within the local-density approximation is used to calculate the total energy, lattice parameter, bulk modulus, magnetic moment, density of states and energy band structures of half-metallic CrO2 at ambient as well as at high pressure. The magnetic and structural stabilities are determined from the total energy calculations. From the present study we predict a magnetic transition from ferromagnetic (FM) state to a non-magnetic (NM) state at 65 GPa, which is of second order in nature. We also observe from our calculations that CrO2 is more stable in tetragonal phase (rutile-type) at ambient conditions and undergoes a transition to an orthorhombic structure (CaCl2-type) at 9.6 GPa, which is in good agreement with the experimental results. We predict a second structural phase transition from CaCl2- to fluorite-type structure at 89.6 GPa with a volume collapse of 7.3%, which is yet to be confirmed experimentally. Interestingly, CrO2 shows half metallicity under ambient conditions. After the first structural phase transition from tetragonal to orthorhombic, half metallicity has been retained in CrO2 and it vanishes at a pressure of 41.6 GPa. Ferromagnetism is quenched at a pressure of 65 GPa.
引用
收藏
页码:131 / 139
页数:8
相关论文
共 50 条
  • [1] First principles study of structural, magnetic and electronic properties of half-metallic CrO2 under pressure
    Srivastava, V.
    Rajagopalan, M.
    Sanyal, S. P.
    [J]. EUROPEAN PHYSICAL JOURNAL B, 2008, 61 (02): : 131 - 139
  • [2] First-principles calculation of the orbital magnetic moment of O and Cr in half-metallic CrO2
    Jeng, HT
    Guo, GY
    [J]. PEROVSKITE MATERIALS, 2002, 718 : 89 - 94
  • [3] Magnetic and electronic properties of half-metallic NiTbSb: a first principles study
    Sandeep
    Ghimire, M. P.
    Deka, D.
    Rai, D. P.
    Shankar, A.
    Thapa, R. K.
    [J]. INDIAN JOURNAL OF PHYSICS, 2012, 86 (04) : 301 - 305
  • [4] Magnetic and electronic properties of half-metallic NiTbSb: a first principles study
    M. P. Sandeep
    D. Ghimire
    D. P. Deka
    A. Rai
    R. K. Shankar
    [J]. Indian Journal of Physics, 2012, 86 : 301 - 305
  • [5] High-pressure structure of half-metallic CrO2
    Maddox, BR
    Yoo, CS
    Kasinathan, D
    Pickett, WE
    Scalettar, RT
    [J]. PHYSICAL REVIEW B, 2006, 73 (14)
  • [6] Local Structural Analysis of Half-Metallic Ferromagnet CrO2
    Kodama, Katsuaki
    Ikeda, Kazutaka
    Isobe, Masahiko
    Takeda, Hikaru
    Itoh, Masayuki
    Ueda, Yutaka
    Shamoto, Shin-ichi
    Otomo, Toshiya
    [J]. JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, 2016, 85 (09)
  • [7] High-pressure magnetic properties and electrical transport behaviors of half-metallic ferromagnet CrO2
    Zhang, Guozhao
    Cui, Shouxin
    Zhang, Haiwa
    Feng, Zhenbao
    Wang, Guangyu
    Wang, Qinglin
    Li, Yinwei
    Liu, Cailong
    [J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2023, 25 (10) : 7366 - 7372
  • [8] CRO2 - A NEW HALF-METALLIC FERROMAGNET
    KAMPER, KP
    SCHMITT, W
    GUNTHERODT, G
    GAMBINO, RJ
    RUF, R
    [J]. PHYSICAL REVIEW LETTERS, 1987, 59 (24) : 2788 - 2791
  • [9] CRO2 PREDICTED AS A HALF-METALLIC FERROMAGNET
    SCHWARZ, K
    [J]. JOURNAL OF PHYSICS F-METAL PHYSICS, 1986, 16 (09): : L211 - L215
  • [10] Electronic structure of half-metallic CrO2 as investigated by optical spectroscopy
    Yamamoto, R
    Moritomo, Y
    Nakamura, A
    [J]. PHYSICAL REVIEW B, 2000, 61 (08) : R5062 - R5065