Browsing by Subject "Elastic constants"
Now showing items 1-10 of 10
-
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 ... -
Elastic and thermodynamic properties of ZnSc2S4 and CdSc2S4 compounds under pressure and temperature effects
(Elsevier B.V., 2013)Results of ab initio calculations of the lattice parameter, elastic constants and some thermodynamic parameters in a wide range of pressures and temperatures are reported for the ZnSc2S4 and CdSc 2S4 cubic spinels. 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: ... -
First principles study of the structural, elastic and electronic properties of Ti2InC and Ti2InN
(World Scientific Publishing Company, 2011-04-20)The structural, elastic and electronic properties of Ti2InC and Ti2InN compounds have been calculated using the full-potential linear muffin-tin orbital (FP-LMTO) method. The exchange and correlation potential is treated ... -
First-principle calculations to investigate the elastic and thermodynamic properties of RBRh 3 (R =Sc, y and La) perovskite compounds
(Taylor and Francis Group, 2012-01-20)We have performed first-principle calculations using the full-potential linear augmented plane wave (FP-LAPW) method within density functional theory (DFT) to investigate the structural, elastic and thermodynamic properties ... -
On the electronic nature of silicon and germanium based oxynitrides and their related mechanical, optical and vibrational properties as obtained from DFT and DFPT
(Elsevier B.V., 2012-02)Electronic structure, bonding and optical properties of the orthorhombic oxynitrides Si2N2O and Ge2N2O are studied using the density function theory as implemented in pseudo-potential plane wave and fullpotential (linearized) ... -
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 ... -
Structural, elastic, electronic, chemical bonding and optical properties of Cu-based oxides ACuO (A = Li, Na, K and Rb): An ab initio study
(Elsevier, 2014-01)Ab initio total energy calculations were performed to study in details the structural, elastic, electronic, chemical bonding and optical properties of Cu-based ternary oxides ACuO (A = Li, Na, K and Rb). Optimized atomic ... -
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) ...