Ab initio calculation of ELNES/XANES of BeO polymorphs

被引：8
|
作者：
Gao, Shang-Peng [1 ]
机构：
[1] Fudan Univ, Dept Mat Sci, Shanghai 200433, Peoples R China
来源：
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS | 2010年 / 247卷 / 09期
基金：
中国国家自然科学基金;
关键词：
ab initio calculations; electron energy loss spectroscopy; X-ray absorption spectroscopy; NEAR-EDGE STRUCTURE; BERYLLIUM-OXIDE; BORON-NITRIDE; HIGH-PRESSURE; ELNES; SPECTROSCOPY; ALN; 1ST-PRINCIPLES; SIMULATION; SCATTERING;
D O I：
10.1002/pssb.200945574
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
ELNES/XANES of BeO polymorphs were calculated using a plane wave pseudopotential method including the core-hole effects. A projector augmented wave method was employed to reconstruct the all-electron matrix elements. Calculated spectra of beryllium and oxygen K-edges were compared for BeO with wurtzite, zinc-blende and rocksalt structures. Characteristic features that can be used to spectroscopically characterize the different polymorphs have been provided from our theoretical analysis. (C) 2010 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
引用
收藏
页码：2190 / 2194
页数：5
相关论文
共 50 条
  • [41] Ab initio calculation of the pleochroism of fayalite
    Krasovska, OV
    Winkler, B
    Krasovskii, EE
    Yaresko, AN
    Antonov, VN
    Langer, N
    AMERICAN MINERALOGIST, 1997, 82 (7-8) : 672 - 676
  • [42] Ab initio calculation of inelastic scattering
    Carrascosa, Andres Moreno
    Kirrander, Adam
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2017, 19 (30) : 19545 - 19553
  • [43] The stability of polymorphs of MgCl2 - an ab initio study
    Barrera, GD
    Allan, NL
    Soriano, MR
    CHEMICAL PHYSICS LETTERS, 1997, 278 (4-6) : 267 - 271
  • [44] Differentiation of zirconia polymorphs using EELS and ELNES
    Ross, IM
    Rainforth, WM
    Scott, AJ
    Brown, AP
    Brydson, R
    McComb, DW
    ELECTRON MICROSCOPY AND ANALYSIS 2001, 2001, (168): : 303 - 306
  • [45] Calculation of free energies from ab initio calculation
    Ackland, GJ
    JOURNAL OF PHYSICS-CONDENSED MATTER, 2002, 14 (11) : 2975 - 3000
  • [46] Ab initio calculated XANES and XMCD spectra of Fe(II) phthalocyanine
    Kuz'min, Michael D.
    Hayn, Roland
    Oison, Vincent
    PHYSICAL REVIEW B, 2009, 79 (02):
  • [47] An ab initio calculation of 17O and 29Si NMR parameters for SiO2 polymorphs
    Xue, XY
    Kanzaki, M
    SOLID STATE NUCLEAR MAGNETIC RESONANCE, 2000, 16 (04) : 245 - 259
  • [48] Ab initio study of the physical properties of γ-Al2O3:: Lattice dynamics, bulk properties, electronic structure, bonding, optical properties, and ELNES/XANES spectra
    Ching, W. Y.
    Ouyang, Lizhi
    Rulis, Paul
    Yao, Hongzhi
    PHYSICAL REVIEW B, 2008, 78 (01)
  • [49] Comparative Study of Thermal Conductivity of SiC and BeO from Ab Initio Calculations
    Malakkal, Linu
    Szpunar, Barbara
    Szpunar, Jerzy
    ENERGY MATERIALS 2017, 2017, : 377 - 384
  • [50] The use of XANES and ELNES for the characterisation of stabilised zirconia.
    McComb, DW
    Ostanin, S
    Vlachos, D
    Craven, AJ
    Finnis, MW
    Paxton, AT
    Alavi, A
    ELECTRICALLY BASED MICROSTRUCTURAL CHARACTERIZATION III, 2002, 699 : 161 - 166
12345