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论文类型：期刊论文

发表时间：2015-12-01

发表刊物：SOLID STATE COMMUNICATIONS

收录刊物：SCIE、EI、Scopus

卷号：223

页面范围：19-23

ISSN号：0038-1098

关键字：Layered ZnO; Phonon dispersion; Thermal expansion; First-principles calculations

摘要：The lattice dynamics of a layered ZnO with alpha-BN structure has been studied using first-principles calculations based on density functional theory. The phonon dispersions of the layered ZnO are compared with those of ZnO with wurtzite structure. The phonon frequencies, the first and second derivatives of frequencies vs. pressure, and the corresponding Gruneisen parameters are presented and discussed in comparison with the wurtzite ZnO. The layered ZnO is predicted having the thermal-expansion behavior similar to the wurtzite phase, but quite different optical responses. Compared with the calculated results, the Raman peak observed in experiment is assigned to the E-2g(high) mode of the layered ZnO. (C) 2015 Elsevier Ltd. All rights reserved.