Electronic structure and bonding in quaternary crystal Y3Si5N9O -: art. no. 113101

被引：13
|
作者：
Xu, YN [1 ]
Rulis, P [1 ]
Ching, WY [1 ]
机构：
[1] Univ Missouri, Dept Phys, Kansas City, MO 64110 USA
来源：
PHYSICAL REVIEW B | 2005年 / 72卷 / 11期
关键词：
D O I：
10.1103/PhysRevB.72.113101
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The electronic structure, bonding, and optical properties of a new quaternary crystal Y3Si5N9O have been calculated using a first-principles method. The results are compared with the other four Y-Si-O-N quaternary crystals in the SiO2-Y2O3-Si3N4 phase equilibrium diagram. Y3Si5N9O has a smaller band gap, larger optical dielectric constant, and stronger covalent bonding, which is attributed to its high N content in the crystal.
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页数：4
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