The Electronic and Optical Properties of Al2O3, MO, and MAl2O4 (M = Zn, Mg)

被引：3
|
作者：
Zhang, Fang-Ying [2 ,3 ]
Zeng, Z. [1 ]
You, J. Q. [2 ,3 ]
机构：
[1] Chinese Acad Sci, Inst Solid State Phys, Hefei 230031, Peoples R China
[2] Fudan Univ, Dept Phys, Shanghai 200433, Peoples R China
[3] Fudan Univ, Natl Key Lab, Surface Phys Lab, Shanghai 200433, Peoples R China
来源：
JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY | 2010年 / 10卷 / 08期
关键词：
Dielectric Function; First-Principles; Optical Materials; PHASE-TRANSITIONS; ZINC ALUMINATE; SPINEL OXIDES;
D O I：
10.1166/jnn.2010.1950
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The electronic properties and the imaginary parts of the dielectric function for nanosized ZnAl2O4 and MgAl2O4 are studied compared with those of B4-ZnO, B1-MgO and alpha-Al2O3 using a first-principles pesudopotential plane-wave method. The results show that both the electronic structures and the optical spectra of ZnAl2O4 and MgAl2O4 are different from those of ZnO, MgO and Al2O3 due to the atomic rearrangement, which agrees with the experimental data. The insight mechanism is also discussed.
引用
收藏
页码：5475 / 5478
页数：4
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