Ab initio Calculations as a Tool for Predicting Materials Properties

被引:0
|
作者
Ab-initio Rechnungen als Werkzeug zur Berechnung von Materialeigenschaften
机构
[1] Popov, M.N.
[2] Razumovskiy, V.I.
[3] Reyes-Huamantinco, A.
[4] Romaner, L.
[5] Spitaler, J.
来源
Popov, M.N. (maxim.popov@mcl.at) | 1600年 / Springer卷 / 159期
关键词
Density functional theory;
D O I
10.1007/s00501-014-0287-4
中图分类号
学科分类号
摘要
引用
收藏
页码:367 / 370
相关论文
共 50 条
  • [31] Determining Surface Chemistry and Vibrational Properties of SOFC Anode Materials Through ab initio Calculations
    Parkes, Michael
    Refson, Keith
    d'Avezac, Mayeul
    Offer, Greg
    Brandon, Nigel
    Harrison, Nicholas
    SOLID OXIDE FUEL CELLS 13 (SOFC-XIII), 2013, 57 (01): : 2419 - 2427
  • [32] Electro-optic properties from ab initio calculations in two-dimensional materials
    Jiang, Zhijun
    Xiang, Hongjun
    Bellaiche, Laurent
    Paillard, Charles
    PHYSICAL REVIEW B, 2024, 109 (16)
  • [33] Ab initio simulation of the properties of ferroelectric materials
    Resta, R
    MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 2003, 11 (04) : R69 - R96
  • [34] Predicting NMR shielding by alkenes based on ab initio GIAO calculations
    Martin, NH
    Allen, NW
    Ingrassia, ST
    Minga, EK
    Brown, JD
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1999, 217 : U684 - U684
  • [35] Ab Initio Calculations of Oxosulfatovanadates
    Froeberg, T.
    Johansen, H.
    Acta Chemica Scandinavica, 50 (11):
  • [36] Ab initio calculations of clusters
    Weigend, F
    CFN LECTURES ON FUNCTIONAL NANOSTRUCTURES, VOL 1, 2005, 658 : 205 - 219
  • [37] Ab initio calculations of oxosulfatovanadates
    Froberg, T
    Johansen, H
    ACTA CHEMICA SCANDINAVICA, 1996, 50 (11): : 961 - 966
  • [38] Ab initio calculations of fullerenes
    Scuseria, GE
    SCIENCE, 1996, 271 (5251) : 942 - 945
  • [39] Boron in ab initio calculations
    Boustani, I
    Quandt, A
    COMPUTATIONAL MATERIALS SCIENCE, 1998, 11 (02) : 132 - 137
  • [40] The role of ab initio electronic structure calculations in studies of the strength of materials
    Sob, M
    Friák, M
    Legut, D
    Fiala, J
    Vitek, V
    MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 2004, 387 : 148 - 157