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Ab initio calculation of ELNES/XANES of BeO polymorphs
Author(s) -
Gao ShangPeng
Publication year - 2010
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200945574
Subject(s) - pseudopotential , xanes , wurtzite crystal structure , ab initio , ab initio quantum chemistry methods , beryllium , crystallography , materials science , spectral line , atomic physics , molecular physics , chemistry , physics , molecule , organic chemistry , astronomy , hexagonal crystal system
Abstract 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.