Infrared absorption in amorphous silicon from ab initio molecular dynamics

被引:32
作者
Debernardi, A
Bernasconi, M
Cardona, M
Parrinello, M
机构
[1] Max-Planck-Inst. F. F., 70569 Stuttgart
[2] Ist. Naz. di Fisica della Materia, Dipto. di Scienza dei Materiali, Universitá di Milano, Milano
关键词
D O I
10.1063/1.120188
中图分类号
O59 [应用物理学];
学科分类号
摘要
We present an ab initio calculation of the infrared vibrational spectrum of amorphous silicon. The electron polarization, which is the main ingredient to obtain the infrared spectra, is evaluated using the recent formulation in terms of Berry's phase, while the time evolution of the system is studied using Car-Parrinello molecular dynamics. Our results are in quantitative agreement with experimental data and also with the results of empirical calculations based on a bond-dipole model. (C) 1997 American Institute of Physics. [S0003-6951(97)02740-X].
引用
收藏
页码:2692 / 2694
页数:3
相关论文
共 18 条
  • [1] Allen M.P., 1987, Computer Simulation of Liquids, DOI DOI 10.1093/OSO/9780198803195.001.0001
  • [2] [Anonymous], LIGHT SCATTERING SOL
  • [3] BERNASCONI M, UNPUB
  • [4] LINESHAPES AND DIPOLE-MOMENTS IN COLLISION-INDUCED ABSORPTION
    BIRNBAUM, G
    BROWN, MS
    FROMMHOLD, L
    [J]. CANADIAN JOURNAL OF PHYSICS, 1981, 59 (10) : 1544 - 1554
  • [5] PROJECTOR AUGMENTED-WAVE METHOD
    BLOCHL, PE
    [J]. PHYSICAL REVIEW B, 1994, 50 (24): : 17953 - 17979
  • [6] ADIABATICITY IN 1ST-PRINCIPLES MOLECULAR-DYNAMICS
    BLOCHL, PE
    PARRINELLO, M
    [J]. PHYSICAL REVIEW B, 1992, 45 (16): : 9413 - 9416
  • [7] STRUCTURAL, DYNAMICAL, AND ELECTRONIC-PROPERTIES OF AMORPHOUS-SILICON - AN ABINITIO MOLECULAR-DYNAMICS STUDY
    CAR, R
    PARRINELLO, M
    [J]. PHYSICAL REVIEW LETTERS, 1988, 60 (03) : 204 - 207
  • [8] UNIFIED APPROACH FOR MOLECULAR-DYNAMICS AND DENSITY-FUNCTIONAL THEORY
    CAR, R
    PARRINELLO, M
    [J]. PHYSICAL REVIEW LETTERS, 1985, 55 (22) : 2471 - 2474
  • [9] A MOLECULAR-DYNAMICS STUDY OF THE FAR INFRARED-SPECTRUM OF LIQUID WATER
    GUILLOT, B
    [J]. JOURNAL OF CHEMICAL PHYSICS, 1991, 95 (03) : 1543 - 1551
  • [10] VIBRATIONAL-SPECTRUM OF AMORPHOUS-SILICON - EXPERIMENT AND COMPUTER-SIMULATION
    KAMITAKAHARA, WA
    SOUKOULIS, CM
    SHANKS, HR
    BUCHENAU, U
    GREST, GS
    [J]. PHYSICAL REVIEW B, 1987, 36 (12): : 6539 - 6542