Journal
SOLID STATE SCIENCES
Volume 19, Issue -, Pages 12-18Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.solidstatesciences.2013.01.013
Keywords
Ab initio calculations; Elastic properties; Optical properties; Thermodynamic properties
Funding
- Mineral Resources Chemistry Key Laboratory of Sichuan Higher Education Institutions
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The crystal structural, electronic, elastic characteristics and the thermodynamic properties of antifluorite Li2O (alpha-Li2O) under various pressures are investigated by using the first-principles plane-wave pseudopotential density function theory within the generalized gradient approximation (GGA). The ground states properties are found to agree with the available experimental data and other theoretical results. Band structures reveal that alpha-Li2O is an indirect band gap (G-X) system. The band gap of this compound increases with increasing pressure. Furthermore, the optical properties are reported for radiation up to 30 eV. Finally, the thermodynamic properties of alpha-Li2O such as free energy, entropy, enthalpy, heat capacity and Debye temperature are given for reference. (C) 2013 Elsevier Masson SAS. All rights reserved.
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