Electric fields in electronic structure calculations: Electric polarizabilities and IR and Raman spectra from first principles

被引:0
|
作者
Jackson, K [1 ]
机构
[1] Cent Michigan Univ, Dept Phys, Mt Pleasant, MI 48859 USA
来源
关键词
D O I
10.1002/(SICI)1521-3951(200001)217:1<293::AID-PSSB293>3.3.CO;2-E
中图分类号
O469 [凝聚态物理学];
学科分类号
070205 ;
摘要
By including an external electric field in first-principles electronic structure calculations we are able to explore a variety of properties of atomic clusters. In this paper we briefly discuss the technique and present several recent examples of its use, including the polarizabilities of Si clusters, the IR spectra of hydrogenated Fe particles, and the Raman spectra of chalcogenide glasses. The common feature in all these applications is that they involve predictions of directly observable properties. The value of the electric field calculations is thus that they produce a closer link between theory and experimental measurements.
引用
收藏
页码:293 / 310
页数:18
相关论文
共 50 条
  • [1] First-principles study on the structure and electronic properties of stanane under electric fields
    Mao, Yuliang
    Long, Linbo
    Xu, Congshen
    Yuan, Jianmei
    MATERIALS RESEARCH EXPRESS, 2018, 5 (06)
  • [2] Electric dipole polarizability from first principles calculations
    Miorelli, M.
    Bacca, S.
    Barnea, N.
    Hagen, G.
    Jansen, G. R.
    Orlandini, G.
    Papenbrock, T.
    PHYSICAL REVIEW C, 2016, 94 (03)
  • [3] First principles calculations of the electronic structure of GaAs in (001), (011) and (111) electric field directions
    Li, Ya
    Zhang, Junju
    Wang, Yong
    Wang, Honggang
    AOPC 2019: NANOPHOTONICS, 2019, 11336
  • [4] Fluctuating ionic polarizabilities in the condensed phase: first-principles calculations of the Raman spectra of ionic melts
    Heaton, Robert J.
    Madden, Paul A.
    MOLECULAR PHYSICS, 2008, 106 (12-13) : 1703 - 1719
  • [5] Effects of differential stress on the structure and Raman spectra of calcite from first-principles calculations
    Liu, Lei
    Lv, Chaojia
    Zhuang, Chunqiang
    Yi, Li
    Liu, Hong
    Dui, Jianguo
    AMERICAN MINERALOGIST, 2016, 101 (7-8) : 1892 - 1897
  • [6] First-principles calculations of the electronic structure of C20, electric field, and monomer interaction effects
    Ali, Aqeel Mohsin
    CANADIAN JOURNAL OF PHYSICS, 2013, 91 (01) : 81 - 84
  • [7] Mechanical properties, electronic structure, and Raman spectra of o-LiB13C2 from first-principles calculations
    Yuan, Zhikang
    Hao, Lingjuan
    Ling, Feifei
    Yu, Dongli
    SOLID STATE SCIENCES, 2021, 111
  • [8] Raman Spectra Study of Soy Protein Isolate Structure Treated with Pulsed Electric Fields
    Liu Yan-yan
    Zeng Xin-an
    Han Zhong
    SPECTROSCOPY AND SPECTRAL ANALYSIS, 2010, 30 (12) : 3236 - 3239
  • [9] Novel magneto-electric multiferroics from first-principles calculations
    Varignon, Julien
    Bristowe, Nicholas C.
    Bousquet, Eric
    Ghosez, Philippe
    COMPTES RENDUS PHYSIQUE, 2015, 16 (02) : 153 - 167
  • [10] Raman spectra of lithium sulfate crystal in strong electric fields
    Aliev, AR
    Gafurov, MM
    Akhmedov, IR
    CHEMICAL PHYSICS LETTERS, 2002, 353 (3-4) : 270 - 274