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Indexed by:期刊论文

Date of Publication:2011-11-01

Journal:SOLID STATE COMMUNICATIONS

Included Journals:Scopus、SCIE、EI

Volume:151

Issue:21

Page Number:1533-1536

ISSN No.:0038-1098

Key Words:ZnO; First principles calculation; High pressure; Optical property

Abstract:A new high-pressure tetragonal phase (B10) of ZnO is investigated with an ab initio calculation based on density functional theory and is compared with the cubic B1 (rocksalt structure) and B2 (CsCl structure) phases at high pressure. It is found that the B10 phase has a more covalent nature than the B2 phase. The B1, B2, and B10 phases are semiconductors and their band gap energies are determined to be 3.73, 3.15, and 3.27 eV, respectively. The B10 phase has a similar optical response to the B2 phase, but not the B1 phase. The similarity of dielectric function between B10 and B2 phases are the result of the similar profiles of electronic density of state. (C) 2011 Elsevier Ltd. All rights reserved.