点击次数：

论文类型：期刊论文

发表时间：2011-11-01

发表刊物：SOLID STATE COMMUNICATIONS

收录刊物：Scopus、SCIE、EI

卷号：151

期号：21

页面范围：1533-1536

ISSN号：0038-1098

关键字：ZnO; First principles calculation; High pressure; Optical property

摘要：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.