Ab initio approaches for the predictions of energetic properties of lanthanides

被引:0
|
作者
Peterson, Charles [1 ]
Wilson, Angela K. [1 ]
机构
[1] Univ N Texas, Dept Chem, Denton, TX 76203 USA
关键词
D O I
暂无
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
38-PHYS
引用
收藏
页数:1
相关论文
共 50 条
  • [41] Ab Initio and DFT Predictions of Infrared Intensities and Raman Activities
    Zvereva, Elena E.
    Shagidullin, Artur R.
    Katsyuba, Sergey A.
    JOURNAL OF PHYSICAL CHEMISTRY A, 2011, 115 (01): : 63 - 69
  • [42] AB-INITIO PREDICTIONS OF VIBRATIONAL FREQUENCIES FOR CATIONIC SPECIES
    PETERSON, PE
    ABUOMAR, M
    JOHNSON, TW
    PARHAM, R
    GOLDIN, D
    HENRY, C
    COOK, A
    DUNN, KM
    JOURNAL OF PHYSICAL CHEMISTRY, 1995, 99 (16): : 5927 - 5933
  • [43] Ab-initio Calculations of Structural, Electronic and Energetic Properties for Pure α-Zr Crystal with Single Vacancy
    Wen B.
    Pan R.
    Wu L.
    Zhang W.
    Wu X.
    He W.
    Kharchenko-Vasyl O.
    Kharchenko-Dmitrii O.
    Wu, Lu (96727898@qq.com), 2017, Atomic Energy Press (38): : 121 - 124
  • [44] Effects of lanthanides doping on the optical properties of graphene/WSe2 heterostructure based on ab-initio calculations
    Qiu, B.
    Zhao, X. W.
    Li, Y.
    Liang, R. D.
    Hu, G. C.
    Yuan, X. B.
    Ren, J. F.
    PHYSICS LETTERS A, 2020, 384 (26)
  • [45] Vibrational properties of alkyl monolayers on Si(111) surfaces: Predictions from ab-initio calculations
    Li, Yan
    Galli, Giulia
    APPLIED PHYSICS LETTERS, 2012, 100 (07)
  • [46] Ab initio predictions of atomic properties of element 120 and its lighter group-2 homologues
    Borschevsky, A.
    Pershina, V.
    Eliav, E.
    Kaldor, U.
    PHYSICAL REVIEW A, 2013, 87 (02):
  • [47] Structural, Topological, and Superconducting Properties of Two-Dimensional Tellurium Allotropes from Ab Initio Predictions
    Zhao, Chunxiang
    Cai, Xiaolin
    Liu, Liangliang
    Liu, Chengyan
    Zeng, Zaiping
    Niu, Chunyao
    Xia, Congxin
    Jia, Yu
    ADVANCED THEORY AND SIMULATIONS, 2021, 4 (02)
  • [48] Ab initio predictions of structures and physical properties of the KCuX (X = Se and Te) phases under pressure
    Boualleg, M.
    Bennecer, B.
    Kalarasse, F.
    COMPUTATIONAL CONDENSED MATTER, 2022, 30
  • [49] Ab initio predictions of stability and electronic properties of cubic rhodium carbides RhCx as dependent on carbon content
    Bannikov, V. V.
    Shein, I. R.
    Ivanovskii, A. L.
    PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS, 2009, 3 (7-8): : 218 - 220
  • [50] Ab initio predictions of the stability and structural properties of zincblende (III,TM)V magnetic semiconductor alloys
    Caetano, C.
    Pela, R. R.
    Martini, S.
    Marques, M.
    Teles, L. K.
    JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, 2016, 405 : 274 - 281