The stabilities, electronic structures and elastic properties of Rb–As systems

doi:10.1088/1674-1056/21/4/047101

Abstract The structural, electronic and elastic properties of Rb-As systems (RbAs in NaP, LiAs and AuCu structures, RbAs₂ in the MgCu₂ structure, Rb₃As in Na₃As, Cu₃P and Li₃Bi structures, and Rb₅As₄ in the A₅B₄ structure) are investigated with the generalized gradient approximation in the frame of density functional theory. The lattice parameters, cohesive energies, formation energies, bulk moduli and the first derivatives of the bulk moduli (to fit Murnaghan's equation of state) of the considered structures are calculated and reasonable agreement is obtained. In addition, the phase transition pressures are also predicted. The electronic band structures, the partial densities of states corresponding to the band structures and the charge density distributions are presented and analysed. The second-order elastic constants based on the stress-strain method and other related quantities such as Young's modulus, the shear modulus, Poisson's ratio, sound velocities, the Debye temperature and shear anisotropy factors are also estimated.

Keywords: ab-initio calculations structural properties electronic properties elastic properties Rb-As compounds

Received: 29 September 2011
Revised: 29 September 2011
Accepted manuscript online:

PACS:	71.20.-b	(Electron density of states and band structure of crystalline solids)
	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	62.20.-x	(Mechanical properties of solids)

Corresponding Authors: Havva Bogaz Ozisik,havva.bogaz@gazi.edu.tr
E-mail: havva.bogaz@gazi.edu.tr

Cite this article:

Havva Bogaz Ozisik, Kemal Colakoglu, Engin Deligoz, and Haci Ozisik The stabilities, electronic structures and elastic properties of Rb–As systems 2012 Chin. Phys. B 21 047101

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The stabilities, electronic structures and elastic properties of Rb–As systems

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