Murat Aycibin* , Emel Kilit Dogan, Sinem E. Gulebaglan, M. Nurullah Secuk, Bahattin Erdinc, Harun Akkus
Department of Physics, Faculty of Science, Yuzuncu Yil University, 65080 Van, Turkey
Abstract:
In this paper, we investigated electronic, optic, elastic, dynamic and thermodynamic properties of RbAu compound by density functional theory within the generalized gradient approximation. The calculated static value of real part of dielectric constant is 6.7. The calculated electronic band structure of RbAu shows that RbAu is a semiconductor with an indirect band gap of 0.36 eV. Besides, RbAu obeys mechanical stability and it demonstrates elastic anisotropy. 540K is classical limit for specific heat of RbAu.
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2. Computational methods
The physical properties of RbAu have been investigated using both ABINIT [15] and WIEN2K codes [16]. The full potential linearized augmented plane-wave (FP-LAPW) method [17] with PerdeweBurkeeEnzerhof (PBE) [18] generalized gradient approximation (GGA) functional is used to solve KohneSham equations. While ABINIT package was used to calculate the dynamic and thermodynamic properties, WIEN2K package was used to obtain the structural, electronic and optic properties of RbAu compound.
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3. Structural properties
4. Electronic properties
5. Optic properties
6. Elastic constant
7. Thermodynamical and dynamical properties
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