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
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