First-principles generalized gradient approximation (GGA) plus U studies of electronic structure and optical properties in cubic ZrO2

被引：9
|
作者：
Li, Jinping [1 ,4 ]
Lu, Hantao [2 ,3 ]
Li, Yuhan [1 ]
Meng, Songhe [1 ]
Zhang, Yumin [1 ]
机构：
[1] Harbin Inst Technol, Ctr Composite Mat & Struct, Harbin 150080, Peoples R China
[2] Lanzhou Univ, Ctr Interdisciplinary Studies, Lanzhou 730000, Peoples R China
[3] Lanzhou Univ, Key Lab Magnetism & Magnet Mat, MoE, Lanzhou 730000, Peoples R China
[4] Kyoto Univ, Yukawa Inst Theoret Phys, Kyoto 6068502, Japan
来源：
SOLID STATE COMMUNICATIONS | 2015年 / 211卷
关键词：
Cubic ZrO2; GGA plus U; Electronic structure; Optical properties; FILMS; OXIDE; ZIRCONIA;
D O I：
10.1016/j.ssc.2015.03.019
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
The electronic structures and optical properties of cubic ZrO2 are investigated by means of generalized gradient approximation (GGA) + U approach. By including the Coulomb interaction of 4d orbitals on Zr atom (U-d), as well as of 2p orbitals on O atom (U-P), the experimental value of the band gap can be reproduced when U-d=8.25 eV, and U-P=4.6 eV. With these U values, the electronic structure and optical properties are calculated, in comparison to experiments and other theoretical results, e.g., by scissor operations. Our results are found to be in good agreement with available experimental data, and more accurate than those obtained by a scissor operation. (C) 2015 Elsevier Ltd. All rights reserved
引用
收藏
页码：38 / 42
页数：5
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