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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 ...
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 ...
Structural, electronic, and elastic properties of K-As compounds: a first principles study
(SPRINGER, 2012)
First-principle calculations are performed to investigate the structural, elastic and electronic properties of K-As compounds (KAs in NaP, LiAs and AuCu-type structures, KAs2 in MgCu2-type structure, K3As in Na3As, Cu3P ...
The structural and mechanical properties of CdN compound: A first principles study
(Elsevier, 2011)
First principles calculations are performed to investigate the structural, elastic, and mechanical properties of CdN for various structures: NaCl, CsCl, ZnS, wurtzite, WC, CdTe, NiAs, and CuS. The local density and generalized ...
First principles prediction of structural stability, elastic, lattice dynamical and thermal properties of osmium carbides
(Maney Publishing, 2014)
First principles calculations are performed to investigate the structural stability, elastic, lattice dynamical and thermal properties of osmium carbides with various crystal structures. Our calculation indicates that the ...
