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2011 | 9 | 5 | 1315-1320
Article title

First-principles investigation of structural, electronic, optical and dynamical properties in CsAu

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EN
Abstracts
EN
The structural, electronic, optical and dynamical properties of CsAu compound in the CsCl(B2) phase were investigated using the density functional theory (DFT) within the generalized gradient approximation (GGA). The calculated lattice constant, static bulk modulus and first-order pressure derivative of the bulk modulus are reported and compared with previous experimental and theoretical calculations. The calculated electronic band structure for this compound is in good agreement with available theoretical and experimental studies. The present band calculation indicates that CsAu compound has an indirect gap at R→X points. Furthermore, the linear photon-energy-dependent dielectric functions have been calculated. For the first time, the electronic structure results are used, within the implementation of a linear-response technique, for calculations of phonon properties.
Publisher

Journal
Year
Volume
9
Issue
5
Pages
1315-1320
Physical description
Dates
published
1 - 10 - 2011
online
15 - 9 - 2011
Contributors
author
  • Faculty of Education Department of Secondary Science and Mathematics Education, Yuzuncu Yil University, 65080, Van, Turkey, fsoyalp@yyu.edu.tr
author
References
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Document Type
Publication order reference
Identifiers
YADDA identifier
bwmeta1.element.-psjd-doi-10_2478_s11534-011-0036-1
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