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Chin. Phys. B, 2012, Vol. 21(3): 037101    DOI: 10.1088/1674-1056/21/3/037101

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

Yildirim Aa,Koc Ha,Deligoz Eb
1. Department of Physics, Siirt University, Siirt 56100, Turkey;
2. Department of Physics, Aksaray University, Aksaray 68100, Turkey
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.
Keywords:  Pd2Ga      vibrational properties      optical properties      elastic constants     
Received:  14 July 2011      Published:  15 February 2012
PACS:  71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)  
  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)  
Corresponding Authors:  Yildirim A,     E-mail:

Cite this article: 

Yildirim A,Koc H,Deligoz E First-principles study of the structural, elastic, electronic, optical, and vibrational properties of intermetallic Pd2Ga 2012 Chin. Phys. B 21 037101

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