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Ab initio study on hypothetical silver nitride
(2008)
We perform the ab initio calculations based on norm-conserving pseudopotentials and density functional theory to investigate the structural, elastic, and thermodynamical properties for silver nitride (AgN) compound that ...
Ab-initio calculations on half-Heusler NiXSn (X = Zr, Hf) compounds: electronic and optical properties under pressure
(Indian Assoc Cultivation Science, 2017)
In this study, we have investigated the electronic and optical properties of half-Heusler NiXSn (X = Zr, Hf) compounds under pressure by means of first principles calculations. The generalized gradient approximation is ...
A first-principles studies on TIX (X=P, As)
(Versita, 2008)
We present an ab initio study of the structural, electronic and thermodynamic properties of TIX(X=P,As). The plane-wave pseudopotential approach to the density-functional theory within the LDA and GGA approximations ...
The first-principles stability study of PdC and CdC Compounds
(World Scientific, 2013)
We have studied structural, mechanical and dynamical properties of PdC and CdC compounds to predict the most stable structure. We have focused on seven binary structure types as rock salt (RS), caesium chloride (CsCl), ...
Systematic study on the anisotropic elastic properties of tetragonal XYSb (X = Ti, Zr, Hf; Y = Si, Ge) compounds
(Elsevier Science Bv, 2015)
The anisotropic elastic properties of XYSb (X = Ti, Zr, Hf; Y = Si, Ge) compounds have been investigated by using first-principles calculations based on density functional theory. The calculated lattice parameters are in ...
First-principles study on the MAX phases Tin+1GaNn (n=1,2, and 3)
(Springer, 2016)
We have performed first-principles density functional theory calculations within generalized-gradient approximation to obtain the structural, mechanical, electronic, and dynamic properties of Tin+1GaNn compounds. In order ...
The first principles studies of the MgB7 compound: Hard material
(Elsevier Ltd., 2013)
The electronic, mechanical, and vibrational properties of MgB7 are investigated by means of density functional theory as implemented in pseudo-potential plane wave approach. Using the calculated elastic constants, the bulk ...
The first principles investigation of lattice dynamical and thermodynamical properties of Al2Ca and Al2Mg compounds in the cubic Laves structure
(Elsevier Science Bv, 2013)
In the framework of density functional theory, the structural, lattice dynamical and thermodynamical properties of the C15-type of Al2Ca and Al2Mg compounds are investigated. The calculated lattice constants are in good ...
The elastic and mechanical properties of MB12 (M = Zr, Hf, Y, Lu) as a function of pressure
(Elsevier Science Sa, 2013)
By means of plane-wave density functional first-principles calculations within the generalized gradient approximation (GGA), we report the structural, elastic and mechanical properties of MB12 (M = Zr, Hf, Y, Lu) with ...
Density functional study of the mechanical and phonon properties of Al12X (X = Mo, Tc, Ru, W, Re, and Os) compounds
(Elsevıer Scı Ltd, 2014)
By means of first principles calculations, we have studied the structural, elastic, and phonon properties of the Al12X (X = Mo, Tc, Ru, W, Re, and Os) compounds in cubic structure. The elastic constants of these compounds ...
