Browsing School of Materials Engineering (Articles) by Subject "Elastic constants"
Now showing items 1-5 of 5
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DFT calculation for elastic constants of orthorhombic structure within WIEN2K code: A new package (ortho-elastic)
(Elsevier B.V., 2012-12)A new package for calculating the elastic constants of orthorhombic structure is released. The package called ortho-elastic. The formalism of calculating the ortho-elastic constants is described in details. The package is ... -
The effect of chalcogen atom on the structural, elastic, and high-pressure properties of XY compounds (X=La, Ce, Eu, and Y=S, Se, and Te): An ab initio study
(WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim., 2012-01)The B1 (NaCl) and B2 (CsCl) structure of rare-earth monochalcogenides XY (X=La, Ce, Eu, and Y=S, Se, and Te) were investigated with the full-potential linearized-augmented plane wave (FP-LAPW) scheme in the frame of the ... -
External temperature and pressure effects on thermodynamic properties and mechanical stability of yttrium chalcogenides YX(X=S, Se and Te)
(Elsevier B.V., 2013)The full potential linearized augmented plane wave method within the framework of density functional theory is employed to investigate the structural, thermodynamic and elastic properties of the yttrium chalcogenides (YX: ... -
Structural, elastic, electronic and optical properties of Cu3TMSe4 (TM = V, Nb and Ta) sulvanite compounds via first-principles calculations
(American Scientific Publishers, 2013-01)The structural and optoelectronic properties of the cubic Cu3TMSe4 (TM = V, Nb and Ta) sulvanite compounds have been calculated using a full-potential augmented plane wave plus local orbitals (FP-APW+lo) method within the ... -
Theoretical investigation of the elastic, thermodynamic, electronic and magnetic properties of PrNi 2Si 2 and PrNi 2Ge 2
(Elsevier B.V., 2012-03)The structural, elastic, thermodynamic, electronic and magnetic properties of ferromagnetic tetragonal PrNi 2Si 2 and PrNi 2Ge 2 compounds have been calculated using the full-potential linear muffin-tin orbital (FP-LMTO) ...