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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 ...
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), ...
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 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 calculations of vibrational and thermodynamical properties of rare-earth diborides
(Elsevier, 2013)
We have tried to theoretically predict the lattice dynamical and thermodynamic properties of rare earth diborides (XB2, X = Ce, Pr, Nd, Pm, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm) in AlB2-type structure based on density functional ...
