First-principle study on bonding mechanism of ZnO by LDA+U method

被引：50

作者：

Zhou, G. C.

Sun, L. Z. ^{[1
]}

Zhong, X. L.

Chen, Xiaoshuang

Wei, Lu

Wang, J. B.

机构：

[1] Xiangtan Univ, Minist Educ, Inst Modern Phys, Key Lab Low Dimens Mat & Applicat Technol, Xiangtan 411105, Peoples R China

[2] Chinese Acad Sci, Shanghai Inst Tech Phys, Natl Lab Infrared Phys, Shanghai 200083, Peoples R China

来源：

PHYSICS LETTERS A | 2007年 / 368卷 / 1-2期

基金：

中国国家自然科学基金;

关键词：

ZnO; LDA plus U; bonding mechanism;

D O I：

10.1016/j.physleta.2007.03.061

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The electronic structure and the bonding mechanism of ZnO have been studied by using the Full-Potential Linear Augmented Plane Wave (FP-LAPW) method within the density-functional theory (DFT) based on LDA + U exchange correlation potential. The valence and the bonding charge density are calculated and compared with those derived from LDA and GGA to describe the bonding mechanism. The charge transfer along with the bonding process is analyzed by using the theory of Atoms in Molecules (AIM). The bonding, the topological characteristics and the p-d coupling effects on the bonding mechanism of ZnO are shown quantitatively with the critical points (CPs) along the bonding trajectory and the charge in the atomic basins. Meanwhile, the bonding characteristics for wurtzite, zinc blende and rocksaft phase of ZnO are discussed systematically in the present paper. (c) 2007 Elsevier B.V. All rights reserved.

引用

页码：112 / 116

页数：5

共 25 条

[1] BAND THEORY AND MOTT INSULATORS - HUBBARD-U INSTEAD OF STONER-I [J].

ANISIMOV, VI ;

ZAANEN, J ;

ANDERSEN, OK .

PHYSICAL REVIEW B, 1991, 44 (03) :943-954

[2] DENSITY-FUNCTIONAL CALCULATION OF EFFECTIVE COULOMB INTERACTIONS IN METALS [J].

ANISIMOV, VI ;

GUNNARSSON, O .

PHYSICAL REVIEW B, 1991, 43 (10) :7570-7574

[3] DENSITY-FUNCTIONAL THEORY AND NIO PHOTOEMISSION SPECTRA [J].

ANISIMOV, VI ;

SOLOVYEV, IV ;

KOROTIN, MA ;

CZYZYK, MT ;

SAWATZKY, GA .

PHYSICAL REVIEW B, 1993, 48 (23) :16929-16934

[4]

Bader RF, 1990, ATOM MOL QUANTUM THE

[5] QUANTUM TOPOLOGY OF MOLECULAR CHARGE-DISTRIBUTIONS .1 [J].

BADER, RFW ;

ANDERSON, SG ;

DUKE, AJ .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1979, 101 (06) :1389-1395

[6] A QUANTUM-THEORY OF MOLECULAR-STRUCTURE AND ITS APPLICATIONS [J].

BADER, RFW .

CHEMICAL REVIEWS, 1991, 91 (05) :893-928

[7] A bond path: A universal indicator of bonded interactions [J].

Bader, RFW .

JOURNAL OF PHYSICAL CHEMISTRY A, 1998, 102 (37) :7314-7323

[8]

Blaha P., 2001, COMPUTER CODE WIEN2K

[9] ELECTRONIC-STRUCTURE OF IDEAL AND RELAXED SURFACES OF ZNO - A PROTOTYPE IONIC WURTZITE SEMICONDUCTOR AND ITS SURFACE-PROPERTIES [J].

IVANOV, I ;

POLLMANN, J .

PHYSICAL REVIEW B, 1981, 24 (12) :7275-7296

[10] LDA and GGA calculations for high-pressure phase transitions in ZnO and MgO [J].

Jaffe, JE ;

Snyder, JA ;

Lin, ZJ ;

Hess, AC .

PHYSICAL REVIEW B, 2000, 62 (03) :1660-1665

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