Effect of Li and Na impurities on the electronic and magnetic properties of beryllium oxide

被引：0
|
作者：
M. A. Gorbunova
I. R. Shein
Yu. N. Makurin
V. S. Kijko
A. L. Ivanovskii
机构：
[1] Ural State Technical University,Institute of Solid State Chemistry Ural Branch
[2] Russian Academy of Sciences,undefined
来源：
Journal of Structural Chemistry | 2010年 / 51卷
关键词：
beryllium oxide; lithium; sodium impurities; electronic; magnetic properties modeling;
D O I：
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中图分类号：
学科分类号：
摘要：
The ab initio pseudopotential method (VASP package) within the gradient approximation (GGA) for the exchange-correlation potential is used to study the effect of Li and Na substitution for Be atoms on the electronic and magnetic properties of wurtzite-like beryllium monoxide BeO with an impurity concentration of 0.028. When Li impurity is introduced into BeO, the system is found to remain nonmagnetic. At the same time, the BeO:Na system adopts magnetic moments (~0.8 fuB per cell) through the spin polarization of the 2p-state of oxygen atoms surrounding the impurity center. After lithium incorporation into BeO, the spectrum of BeO:Li becomes metal-like, while the introduction of sodium results in the magnetic semimetal type of the BeO:Na spectrum
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页码：960 / 963
页数：3
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