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Lattice dynamical properties of TcB 2 compound
(Elsevier, 2012)
The structural, lattice dynamical, and some thermodynamical properties of TcB 2 in hexagonal AlB 2-type structure (Hex-I) (space group P6/mmm), hexagonal ReB 2-type structure (Hex-II) (space group P63/mmc) are investigated ...
A new d2 /do type tetragonal thermoelectric material hfsisb, a half–heusler compound: A fp–lapw method
(Institute of Thermoelectricity, 2017)
We have studied the electronic and thermoelectric properties of HfSiSb using first principle Density Functional Theory (DFT) within a Full Potential Linearized Augmented Plane Wave method (FP–LAPW). The electronic structure ...
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, ...
The stabilities, electronic structures and elastic properties of Rb-As systems
(IOP PUBLISHING LTD, 2012)
The structural, electronic and elastic properties of Rb-As systems (RbAs in NaP, LiAs and AuCu structures, RbAs2 in the MgCu2 structure, Rb3As in Na3As, Cu3P and Li3Bi structures, and Rb5As4 in the A(5)B(4) structure) are ...
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 ...
