Ab initio calculation of ELNES/XANES of BeO polymorphs
Ab initio calculation of ELNES/XANES of BeO polymorphs
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BeO 多晶型物 ELNES/XANES 从头算
DOI：
10.1002/pssb.200945574
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发表时间：
2010-09-01
影响因子：
1.6
通讯作者：
Gao, Shang-Peng
中科院分区：
文献类型：
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作者：
Gao, Shang-Peng
用平面波赝势方法计算了BeO多晶型体的ELNES/XANES，并考虑了核孔效应。采用投影缀加波法重建了全电子矩阵元。计算光谱的铍和氧的K-边缘进行了比较，BeO与纤锌矿，锌的晶体和岩盐结构。从我们的理论分析中提供了可以用于光谱表征不同多晶型物的特征。(C)2010 WILEY-VCH Verlag GmbH & Co. KGaA，魏因海姆
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