期刊
CHINESE JOURNAL OF PHYSICS
卷 54, 期 5, 页码 678-694出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cjph.2016.08.010
关键词
Anti-fluorite: Li2O and Rb2O; FP-LAPW; GGA; Structural properties; Thermodynamics properties; Elastic constants
资金
- TWAS-Italy
The structural, elastic and thermodynamic properties of Li2O and Rb2O have been made using FP-APW + lo method as implemented in the WIEN2k code. Some ground state properties such as lattice constant, bulk modulus, pressure derivative of the bulk modulus, and elastic constants are in good agreement with the available experimental results and theoretical data. Moreover, the temperature and pressure thermodynamic properties of Li2O and Rb2O, from 0 to 1200 K are evaluated through the use of quasi-harmonic Debye model. Finally the thermodynamic quantities under high pressure and temperature are also calculated and discussed. (C) 2016 The Physical Society of the Republic of China (Taiwan). Published by Elsevier B. V. All rights reserved.
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