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Exploring mechanical, electronic, vibrational, and thermoelectric properties of CaGa2P2, CaGa2As2, and SrGa2As2
(Elsevier, 2019)
First principles calculations are performed to systematically investigate the electronic, elastic, vibrational, and
thermoelectric properties of the hexagonal, rhombohedral and monoclinic structures of CaGa2P2, CaGa2As2, ...
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 ...
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 ...
Structural, elastic, and lattice dynamical properties of Germanium diiodide (GeI2)
(ELSEVIER SCIENCE BV, 2010)
To investigate the structural, elastic, and lattice dynamical properties of the germanium diiodide, we have performed the first-principles calculations by using the local density approximation method based on density-functional ...
Lattice vibrational properties of Al2X (X = Sc, Y) from density functional theory calculations
(Pergamon-Elsevier Science, 2012)
The phonon dispersion curves of the C15-type of Al2Sc and Al2Y compounds are investigated, using density functional theory within the generalized gradient approximation (GGA), based on the "direct method". The obtained ...
Structural determination and physical properties of CuB2 a first principles study
((WITAM-2018), 2018)
The structural determination, thermodynamic and mechanical properties of CuB2 compound are systematically investigated by first-principles within the density functional theory (DFT). The titled compound is considered in ...
Mechanical and Anisotropy Properties of Trigadolinium Heptanickel Tetradecaaluminide (Gd3Ni7Al14) Compound
(Book of Proceedings, 2019)
Gd3Ni7Al14 compound is in the hexagonal P-62m structure. We have studied the structural, electronic, elastic and anisotropy properties. We have been used strass-strain method to predict the second order elastic constants ...
The Mechanical Properties of ZrSbTe and HfSbTe Compounds
(OP125, 2016)
By means of first principles calculations, we have studied the structural and mechanical properties of the ZrSbTe and HfSbTe compounds. The elastic constants of these compounds are calculated, then bulk modulus, shear ...
Vibrational stability of RNiAl3 (R=Sc, Y) Compounds
(Book of Proceedings, 2019)
We have used to ab-initio methods for determining the vibrational and thermodynamical properties for the ScNiAl3 and YNiAl3 compounds in orthorhombic Pnma structure (Space Group No: 62). The pseudopotential plane-wave ...
