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

页码：38 / 42

页数：5

共 50 条

[1] First-principles generalized gradient approximation (GGA) + Ud + Up studies of electronic structures and optical properties in cubic HfO2
Li, Jinping
Meng, Songhe
Li, Lingling
Lu, Hantao
Tohyama, Takami
COMPUTATIONAL MATERIALS SCIENCE, 2014, 81 : 397 - 401
[2] Electronic structures and optical properties of monoclinic ZrO2 studied by first-principles local density approximation plus U approach
Li, Jinping
Meng, Songhe
Niu, Jiahong
Lu, Hantao
JOURNAL OF ADVANCED CERAMICS, 2017, 6 (01) : 43 - 49
[3] First-principles studies on electronic structure and optical properties of two-dimensional ZrO2
Wang, Shengzhao
Chen, Lanli
Liu, Bin
Song, Jinfan
Li, Chao
MODERN PHYSICS LETTERS B, 2022, 36 (12):
[4] First-principles local density approximation (LDA) + U and generalized gradient approximation(GGA) + U studies of plutonium oxides
孙博
张平
Chinese Physics B, 2008, 17 (04) : 1364 - 1370
[5] First-principles local density approximation (LDA)+U and generalized gradient approximation (GGA)+U studies of plutonium oxides
Sun Bo
Zhang Ping
CHINESE PHYSICS B, 2008, 17 (04) : 1364 - 1370
[6] First-principles generalized gradient approximation plus U study of cubic CuAl2O4
Liu, Qi-Jun
Liu, Zheng-Tang
APPLIED PHYSICS LETTERS, 2011, 99 (09)
[7] First-principles calculations of electronic and optical properties of F, Mn-codoped cubic ZrO2
Zhang, Yu-Fen
Ren, Hao
Hou, Zhi-Tao
SOLID STATE SCIENCES, 2015, 40 : 101 - 104
[8] First principles studies of electronic, mechanical and optical properties of Cr-doped cubic ZrO2
Wang, Haoyuan
Lin, Na
Xu, Ran
Yu, Yifei
Zhao, Xian
CHEMICAL PHYSICS, 2020, 539
[9] First-principles local density approximation plus U and generalized gradient approximation plus U study of plutonium oxides
Sun, Bo
Zhang, Ping
Zhao, Xian-Geng
JOURNAL OF CHEMICAL PHYSICS, 2008, 128 (08):
[10] First-Principles Study on Electronic, Magnetic, Optical, Mechanical, and Thermodynamic Properties of Semiconducting Gadolinium Phosphide in GGA, GGA plus U, mBJ, GGA plus SOC and GGA plus SOC plus U approaches
Lone, Ikram Un Nabi
Sirajuddeen, M. Mohamed Sheik
Khalid, Saubia
Raza, Hafiz Hamid
JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM, 2021, 34 (05) : 1523 - 1538

← 1 2 3 4 5 →