First-principles calculations on structural and electronic properties of Al18Mg3M2 phases (M = Sc, Ti, Cr, Mn and Zr)

被引：0
|
作者：
Du, Xiao-Ming [1 ]
Dong, Zhen Biao [1 ]
Ma, Ping [2 ]
Wu, Er-Dong [2 ]
机构：
[1] Shenyang Ligong Univ, Sch Mat Sci & Engn, Shenyang 110159, Peoples R China
[2] Chinese Acad Sci, Inst Met Res, Shenyang 110016, Peoples R China
来源：
OPTOELECTRONICS AND ADVANCED MATERIALS-RAPID COMMUNICATIONS | 2014年 / 8卷 / 9-10期
关键词：
Al18Mg3M2; compounds; First-principle calculation; Stability; Electronic structure; BRILLOUIN-ZONE INTEGRATIONS; SCANDIUM; SYSTEMS;
D O I：
暂无
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The plane-wave ultrasoft pseudopotential method based on the density-functional theory has been used to calculate the crystal, electronic structures and the stability of Al18Mg3M2 (M = Sc, Ti, Cr, Mn and Zr) compounds with cubic structure. The calculated results show that stability of Al18Mg3M2 componds decreases in the order Al18Mg3Mn2 < Al18Mg3Cr2 < Al18Mg3Ti2 < Al18Mg3Sc2 < Al18Mg3Zr2. The density of states and charge density analyses show that the bondings of Al18Mg3M2 compounds have both covalent and ionic properties and the all crystals exhibit a metallic feature. The bonding nature of Al18Mg3M2 compounds is investigated, showing stronger covalent bonding between transition metal atoms and Al than between Al and Al, between Mg and Al.
引用
收藏
页码：916 / 920
页数：5
相关论文
共 50 条
  • [31] The structural, magnetic, electronic, and mechanical properties of orthogonal/hexagonal M7C3 (M = Fe and Cr) carbides from first-principles calculations
    Zhang, D.
    Hou, T. P.
    Liang, X.
    Zheng, P.
    Zheng, Y. H.
    Lin, H. F.
    Wu, K. M.
    VACUUM, 2022, 203
  • [32] Electronic, optical and thermoelectric properties of PrMO3 (M = Al, Ga, In) from first-principles calculations
    Sakhya, Anup Pradhan
    Rai, D. P.
    Sandeep
    Dutta, Alo
    Thapa, R. K.
    Sinha, T. P.
    RSC ADVANCES, 2016, 6 (65) : 59988 - 59997
  • [33] First-principles study of mechanical and thermodynamic properties of intermetallic Pt3M (M = Al, Hf, Zr, Co, Y, Sc)
    Li, Zongbo
    Xiong, Kai
    Sun, Yingjie
    Jin, Chengchen
    Zhang, Shunmeng
    He, Junjie
    Mao, Yong
    COMPUTATIONAL CONDENSED MATTER, 2020, 23
  • [34] First-principles investigation of Heusler alloys M2CoA(M=Mn, Ti; A=Al, Si)
    Lin D.
    Sa B.
    Zhou J.
    Si C.
    Sun Z.
    Zhou, Jian (jzhou@buaa.edu.cn), 1600, Beijing University of Aeronautics and Astronautics (BUAA) (42): : 602 - 609
  • [35] Structural, mechanical, electronic, optical properties and effective masses of CuMO2 (M = Sc, Y, La) compounds: First-principles calculations
    Liu, Qi-Jun
    Zhang, Ning-Chao
    Sun, Yan-Yun
    Liu, Fu-Sheng
    Liu, Zheng-Tang
    SOLID STATE SCIENCES, 2014, 31 : 37 - 45
  • [36] Structural and electronic properties of MX3 (M = Ti, Zr and Hf; X = S, Se, Te) from first principles calculations
    Abdulsalam, Mahmud
    Joubert, Daniel P.
    EUROPEAN PHYSICAL JOURNAL B, 2015, 88 (07): : 1 - 11
  • [37] Structural and electronic properties of MX3 (M = Ti, Zr and Hf; X = S, Se, Te) from first principles calculations
    Mahmud Abdulsalam
    Daniel P. Joubert
    The European Physical Journal B, 2015, 88
  • [38] Electronic origin of the isostructural decomposition in cubic M1-xAlxN (M=Ti, Cr, Sc, Hf): A first-principles study
    Alling, B.
    Karimi, A.
    Abrikosov, I. A.
    SURFACE & COATINGS TECHNOLOGY, 2008, 203 (5-7): : 883 - 886
  • [39] Anisotropic Elastic and Thermal Properties of M2InX (M = Ti, Zr and X = C, N) Phases: A First-Principles Calculation
    Li, Bo
    Duan, Yonghua
    Peng, Mingjun
    Shen, Li
    Qi, Huarong
    METALS, 2022, 12 (07)
  • [40] Electronic structure of the delafossite-type CuMO2 (M = Sc, Cr, Mn, Fe, and Co): Optical absorption measurements and first-principles calculations
    Hiraga, Hiroki
    Makino, Takayuki
    Fukumura, Tomoteru
    Weng, Hongming
    Kawasaki, Masashi
    PHYSICAL REVIEW B, 2011, 84 (04):
12345