Evolution of the bonding mechanism of ZnO under isotropic compression: A first-principles study

Physica B: Condensed Matter

Volumn 403, Issue 17, 2008, Pages 2832-2837

  Zhou, G C ^a   Sun, L Z ^a,b   Wang, J B ^a   Zhong, X L ^a   Zhou, Y C ^a  

^a XIANGTAN UNIVERSITY   (China)

^b SHANGHAI INSTITUTE OF TECHNICAL PHYSICS   (China)

Author keywords

Bonding mechanism; Isotropic pressure; LDA + U; ZnO

Indexed keywords

ATOMIC PHYSICS; CHARGE TRANSFER; DENSITY FUNCTIONAL THEORY; DIFFUSION BONDING; ELECTRIC NETWORK ANALYSIS; ELECTRONIC STRUCTURE; ION EXCHANGE; MASS TRANSFER; PROGRAMMING THEORY; SEMICONDUCTING ZINC COMPOUNDS; ZINC OXIDE;

ATOMIC BASINS; ATOMS IN MOLECULES; BONDING MECHANISM; BONDING STRENGTHS; DENSITY-FUNCTIONAL THEORIES; EVOLUTION PROCESS; EXCHANGE CORRELATIONS; FIRST-PRINCIPLES STUDIES; FP-LAPW; FULL-POTENTIAL LINEAR AUGMENTED PLANE WAVES; HIGH PRESSURES; IONICITY; ISOTROPIC COMPRESSIONS; ISOTROPIC PRESSURE; LDA + U; ZNO;

ZINC;

EID: 60049097660     PISSN: 09214526     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.physb.2008.02.018     Document Type: Article

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