Journal
PHYSICA SCRIPTA
Volume 89, Issue 6, Pages -Publisher
IOP PUBLISHING LTD
DOI: 10.1088/0031-8949/89/6/065703
Keywords
density functional theory; optical properties; thermal properties
Categories
Funding
- Open Project of the Key Laboratory for Ecological-Environment Materials of Jiangsu Province [EML2012011]
- Key Laboratory for Advanced Technology in Environmental Protection of Jiangsu Province [AE201313]
- Natural Science Foundation of the Higher Education Institutions of Jiangsu Province, China [13KJB140018]
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We have calculated the structural, optical and thermal properties of an AgGaSe2 crystal using ultrasoft pseudopotentials and the generalized gradient approximation ( GGA). The calculated results are in good agreement with the available experimental data and theoretical values. The optical property calculations are performed for the energy range 0-22.5 eV. The thermal properties of the AgGaSe2 are calculated using the quasi-harmonic Debye model. The pressure and temperature dependences of the bulk modulus, the heat capacity, the Gruneisen parameter, the Debye temperature and the thermal expansion coefficient, as well as the entropy, are obtained in the ranges of 0-6 GPa and 0-1200 K. We also found in our present work that the effects of pressure and temperature on different thermal properties are significant and very useful for crystal growth.
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