Journal
SOLID STATE COMMUNICATIONS
Volume 137, Issue 7, Pages 395-399Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.ssc.2005.12.020
Keywords
ZnO; FP-LAPW; electronic structure; LDA; phase transition; high pressure
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In this work. we use first-principles calculations based on density-functional theory within the local-density approximation (LDA) to investigate the structural and electronic properties of ZnO under high-pressure. We have calculated the ground-state energy, the lattice constant, the bulk modulus, and its pressure derivative of the B4 (wurtzie), B3 (zinc blende), B2 (CsCl) and B1 (rocksalt) phases of ZnO. Moreover, the electronic structure, density of states (DOS) of the B4 (wurtzite) and B1 (rocksalt) phases of ZnO have been calculated. We show that our calculated values compare acceptably well with values reported in the literature. (c) 2005 Elsevier Ltd. All rights reserved.
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