Electronic structure and magnetic properties of the perovskite cerium manganese oxide from ab initio calculations

被引：0
|
作者：
机构：
[1] [1,Berri, Saadi
[2] Maouche, Djamel
[3] Ibrir, Miloud
[4] Bakri, Badis
来源：
Berri, Saadi | 1600年 / Elsevier Ltd卷 / 26期
关键词：
Ferromagnetism - Ground state - Perovskite - Electronic structure - Ferromagnetic materials - Manganese oxide - Cerium oxide - Magnetic properties;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
We have performed first-principle calculations of the structural, electronic and magnetic properties of cerium manganese oxide (CeMnO)3, using full-potential linearized augmented plane-wave (FP-LAPW) scheme within GGA and GGA+U approaches. Features such as the lattice constant, bulk modulus and its pressure derivative are reported. Also, we have presented our results of the band structure and the density of states. The results show a half-metallic ferromagnetic ground state for CeMnO3 in GGA+U treatment, whereas semi-metallic ferromagnetic character is observed in GGA. The results obtained, make the cubic CeMnO3 a candidate material for future spintronic application. © 2014 Elsevier Ltd. All rights reserved.
引用
收藏
相关论文
共 50 条
  • [21] Electronic Structure of Silicon Nanowires Matrix from Ab Initio Calculations
    Liubomyr S. Monastyrskii
    Yaroslav V. Boyko
    Bogdan S. Sokolovskii
    Vasylyna Ya. Potashnyk
    Nanoscale Research Letters, 2016, 11
  • [22] Electronic properties of hydrogen storage materials from ab initio calculations
    Gupta, M
    ANNALES DE CHIMIE-SCIENCE DES MATERIAUX, 2005, 30 (05): : 455 - 469
  • [23] Structure and Properties of the GeAsS Glasses from ab initio Calculations
    Chen, Li-an
    PROCEEDINGS OF 2014 INTERNATIONAL CONFERENCE ON MATERIAL SCIENCE AND ENGINEERING, 2014, 1035 : 502 - 507
  • [24] Electronic and optical properties of bismuth oxyhalides from ab initio calculations
    Barhoumi, M.
    Said, M.
    MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS, 2021, 264
  • [25] Ab-initio calculations of electronic structure and optical properties of TiAl alloy
    Hussain, Altaf
    Hayat, Sardar Sikandar
    Choudhry, M. A.
    PHYSICA B-CONDENSED MATTER, 2011, 406 (10) : 1961 - 1965
  • [26] AB-INITIO CALCULATIONS OF ELECTRONIC STRUCTURE OF CdFeTe AND ITS OPTICAL PROPERTIES
    Mehrabova, M. A.
    Orujov, H. S.
    Nuriyev, H. R.
    Hasanov, N. H.
    Abdullayeva, A. A.
    Suleymanov, Z. I.
    MODERN TRENDS IN PHYSICS, 2019, : 39 - 42
  • [27] Ab initio calculations of Born charges in ferroelectrics with a perovskite structure
    O. E. Kvyatkovskiĭ
    Physics of the Solid State, 2009, 51 : 797 - 801
  • [28] Ab initio calculations of Born charges in ferroelectrics with a perovskite structure
    Kvyatkovskii, O. E.
    PHYSICS OF THE SOLID STATE, 2009, 51 (04) : 797 - 801
  • [29] The effects of magnetic annealing of transition metal alloys deduced from ab initio electronic structure calculations
    Razee, SSA
    Staunton, JB
    Ginatempo, B
    Bruno, E
    Pinski, FJ
    JOURNAL OF PHYSICS-CONDENSED MATTER, 2001, 13 (38) : 8565 - 8572
  • [30] Ab Initio Calculations of Electronic Properties of Vanadium Oxides
    Chiranjivi Lamsal
    N. M. Ravindra
    JOM, 2015, 67 : 3022 - 3029
12345