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

被引：31
作者：
Berri, Saadi [1 ,2 ]
Maouche, Djamel [1 ]
Ibrir, Miloud [2 ]
Bakri, Badis [2 ]
机构：
[1] Univ Setif, Lab Dev New Mat & Their Characterizat, Setif, Algeria
[2] Univ Msila, Fac Sci, Dept Phys, Msila, Algeria
来源：
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING | 2014年 / 26卷
关键词：
Magnetic materials; Ab initio calculations; Spintronic; GENERALIZED GRADIENT APPROXIMATION; TRANSPORT-PROPERTIES; DIRECT DECOMPOSITION; OPTICAL-PROPERTIES; HALF; 1ST-PRINCIPLES; TRANSITION; TEMPERATURE; EXCHANGE; PHASE;
D O I：
10.1016/j.mssp.2014.04.027
中图分类号：
TM [电工技术]; TN [电子技术、通信技术];
学科分类号：
0808 ; 0809 ;
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. (C) 2014 Elsevier Ltd. All rights reserved.
引用
收藏
页码：199 / 204
页数：6
相关论文
共 53 条
  • [1] Electronic, structural, and magnetic properties of the half-metallic ferromagnetic quaternary Heusler compounds CoFeMnZ (Z = Al, Ga, Si, Ge)
    Alijani, Vajiheh
    Ouardi, Siham
    Fecher, Gerhard H.
    Winterlik, Juergen
    Naghavi, S. Shahab
    Kozina, Xeniya
    Stryganyuk, Gregory
    Felser, Claudia
    Ikenaga, Eiji
    Yamashita, Yoshiyuki
    Ueda, Shigenori
    Kobayashi, Keisuke
    [J]. PHYSICAL REVIEW B, 2011, 84 (22)
  • [2] Azad A.K., 2004, THESIS GOTHENBURG U
  • [3] Theoretical prediction of new high-performance lead-free piezoelectrics
    Baettig, P
    Schelle, CF
    LeSar, R
    Waghmare, UV
    Spaldin, NA
    [J]. CHEMISTRY OF MATERIALS, 2005, 17 (06) : 1376 - 1380
  • [4] Half-metallic ferrimagnetism in the Ti2CoAl Heusler compound
    Bayar, Eser
    Kervan, Nazmiye
    Kervan, Selcuk
    [J]. JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, 2011, 323 (23) : 2945 - 2948
  • [5] SR1-XCAXTIO3 - AN XY QUANTUM FERROELECTRIC WITH TRANSITION TO RANDOMNESS
    BEDNORZ, JG
    MULLER, KA
    [J]. PHYSICAL REVIEW LETTERS, 1984, 52 (25) : 2289 - 2292
  • [6] Blaha P., 2001, CALCULATING CRYST PR, V60
  • [7] Half-metallic ferromagnetism in PrMnO3 perovskite from first principles calculations
    Bouadjemi, B.
    Bentata, S.
    Abbad, A.
    Benstaali, W.
    Bouhafs, B.
    [J]. SOLID STATE COMMUNICATIONS, 2013, 168 : 6 - 10
  • [8] First-principles study of structural, elastic, electronic, and thermal properties of LaAlO3 perovskite
    Boudali, A.
    Amrani, B.
    Khodja, M. Driss
    Abada, A.
    Amara, K.
    [J]. COMPUTATIONAL MATERIALS SCIENCE, 2009, 45 (04) : 1068 - 1072
  • [9] Synthesis of La0.8Sr0.2Co0.5Ni0.5O3-δ thin films for high sensitivity CO sensing material using the Pechini process
    Chai, YL
    Ray, DT
    Chen, GJ
    Chang, YH
    [J]. JOURNAL OF ALLOYS AND COMPOUNDS, 2002, 333 (1-2) : 147 - 153
  • [10] Half metallicity in Pr0.75Sr0.25MnO3:: A first principle study
    Chakraborty, Monodeep
    Pal, Prabir
    Sekhar, Biju Raja
    [J]. SOLID STATE COMMUNICATIONS, 2008, 145 (04) : 197 - 200
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