期刊
PHYSICA B-CONDENSED MATTER
卷 404, 期 12-13, 页码 1643-1647出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.physb.2009.01.039
关键词
Core-hole; XANES; Density functional theory
资金
- China 973 program [2005CB724400]
- NSAF of China [10676011]
- New Century Excellent Talents in University
- Cheung Kong Scholars Programme of China
- Scientific and Technical Development of Jilin Province
The core-hole effects on X-ray absorption near edge structure (XANES) of GaP with pressure have been investigated using all-electron full potential linearized augmented plane wave method. Four electronic configurations, i.e., ground state (GS), transition state (TS), final state (FS), and Z+1 approximation (Z+1), in the treatment of core-hole have been employed. The calculated results suggest that the experimental spectra are well reproduced by the FS and Z+1 configurations. Our XANES results support the metallic GaP-II has a Cmcm symmetry. (C) 2009 Elsevier B.V. All rights reserved.
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