First-principles study of the structural, elastic, electronic, optical, and vibrational properties of intermetallic Pd2Ga

doi:10.1088/1674-1056/21/3/037101

中国物理B ›› 2012, Vol. 21 ›› Issue (3): 37101-037101.doi: 10.1088/1674-1056/21/3/037101

Yildirim A¹,Koc H¹,Deligoz E²

收稿日期:2011-07-14 修回日期:2011-09-23 出版日期:2012-02-15 发布日期:2012-02-15
通讯作者: Yildirim A,ahmedoyildirim@gmail.com E-mail:ahmedoyildirim@gmail.com

First-principles study of the structural, elastic, electronic, optical, and vibrational properties of intermetallic Pd₂Ga

Yildirim A^a)†, Koc H^a), and Deligoz E^b)

a. Department of Physics, Siirt University, Siirt 56100, Turkey;
b. Department of Physics, Aksaray University, Aksaray 68100, Turkey

Received:2011-07-14 Revised:2011-09-23 Online:2012-02-15 Published:2012-02-15
Contact: Yildirim A,ahmedoyildirim@gmail.com E-mail:ahmedoyildirim@gmail.com

摘要/Abstract

Abstract: The structural, elastic, electronic, optical, and vibrational properties of the orthorhombic Pd₂Ga compound are investigated using the norm-conserving pseudopotentials within the local density approximation in the frame of density functional theory. The calculated lattice parameters have been compared with the experimental values and found to be in good agreement with these results. The second-order elastic constants and the other relevant quantities, such as the Young's modulus, shear modulus, Poisson's ratio, anisotropy factor, sound velocity, and Debye temperature, have been calculated. It is shown that this compound is mechanically stable after analysing the calculated elastic constants. Furthermore, the real and imaginary parts of the dielectric function and the optical constants, such as the optical dielectric constant and the effective number of electrons per unit cell, are calculated and presented. The phonon dispersion curves are derived using the direct method. The present results demonstrate that this compound is dynamically stable.

Key words: Pd₂Ga, vibrational properties, optical properties, elastic constants

中图分类号: (Density functional theory, local density approximation, gradient and other corrections)

71.15.Mb

71.20.-b (Electron density of states and band structure of crystalline solids) 63.20.D- (Phonon states and bands, normal modes, and phonon dispersion)

Yildirim A, Koc H, Deligoz E. [J]. 中国物理B, 2012, 21(3): 37101-037101.

Yildirim A, Koc H, and Deligoz E . First-principles study of the structural, elastic, electronic, optical, and vibrational properties of intermetallic Pd₂Ga[J]. Chin. Phys. B, 2012, 21(3): 37101-037101.

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First-principles study of the structural, elastic, electronic, optical, and vibrational properties of intermetallic Pd₂Ga

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