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

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

中国物理B ›› 2012, Vol. 21 ›› Issue (4): 47101-047101.doi: 10.1088/1674-1056/21/4/047101

Havva Bogaz Ozisik¹ ²,Kemal Colakoglu¹,Engin Deligoz²,Haci Ozisik²

收稿日期:2011-09-29 修回日期:2011-09-29 出版日期:2012-02-29 发布日期:2012-02-29
通讯作者: Havva Bogaz Ozisik,havva.bogaz@gazi.edu.tr E-mail:havva.bogaz@gazi.edu.tr

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

Havva Bogaz Ozisik^a)b)†, Kemal Colakoglu^a), Engin Deligoz^b), and Haci Ozisik^b)

a. Gazi University, Science Faculty, Physics Department, 06500, Teknikokullar, Ankara, Turkey;
b. Aksaray University, Faculty of Arts and Science, Physics Department, 68100, Campus, Aksaray, Turkey

Received:2011-09-29 Revised:2011-09-29 Online:2012-02-29 Published:2012-02-29
Contact: Havva Bogaz Ozisik,havva.bogaz@gazi.edu.tr E-mail:havva.bogaz@gazi.edu.tr

摘要/Abstract

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.

Key words: ab-initio calculations, structural properties, electronic properties, elastic properties, Rb-As compounds

中图分类号: (Electron density of states and band structure of crystalline solids)

71.20.-b

71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 62.20.-x (Mechanical properties of solids)

Havva Bogaz Ozisik, Kemal Colakoglu, Engin Deligoz, Haci Ozisik. [J]. 中国物理B, 2012, 21(4): 47101-047101.

Havva Bogaz Ozisik, Kemal Colakoglu, Engin Deligoz, and Haci Ozisik . The stabilities, electronic structures and elastic properties of Rb–As systems[J]. Chin. Phys. B, 2012, 21(4): 47101-047101.

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

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