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The lattice dynamical and thermo-elastic properties of Rh3X (X = Ti, V) compounds
(Elsevier Ltd., 2010)
Due to the attractive high-temperature physical properties, platinum metal-base alloys such as Rh-base alloys make them important materials for various technological applications. To understand deeply the structural, ...
Stability and morphology-dependence of Sc3+ ions incorporation and substitution kinetics within ZnO host lattice
(ELSEVIER SCI, 2015)
In this study, sol-gel spin coating route was carried out to prepare Scandium doped ZnO thin films with different controlled percentage (1-7%). Particularly, it has been demonstrated, through original conjoint morphologi ...
First-principles study of structural, elastic, lattice dynamical and thermodynamical properties of GdX (X = Bi, Sb)
(Taylor & Francis, 2010)
The results are presented of first-principles calculations of the structural, elastic and lattice dynamical properties of GdX (X = Bi, Sb). In particular, the lattice parameters, bulk modulus, phonon dispersion curves, ...
Vibrational properties of Re2N and Re3N compounds
(Pergamon-Elsevier Science Ltd., 2011)
Using first-principles calculations, we have studied the structural, lattice dynamical and thermodynamical properties of the recently synthesized Re2N and Re3N compounds. The generalized gradient approximation is used to ...
Optical and electronic properties of orthorhombic and trigonal AXO(3) (A=Cd, Zn; X=Sn, Ge): First principle calculation
(TAYLOR & FRANCIS, 2016)
Electronic structure and optical properties of the CdXO3 and ZnXO3 (XGe, Sn) compounds have been investigated based on density functional theory. According to the predictive results, reveal that the CdXO3 and ZnXO3 would ...
Optical and magnetic properties of some XMnSb and Co(2)YZ Compounds: ab initio calculations
(WILEY-V C H VERLAG GMBH, 2017)
In present work, our research is mainly focused on the electronic structures, optical, and magnetic properties of XMnSb (X = Ni, Cu, Pd), Co(2)YZ (Y = Ti; Z = Si, Ge, Sn), and Co(2)YZ (Y = Mn; Z = Al, Ga, Si) Heusler ...
Ab initio calculation of the structural, elastic, electronic, and linear optical properties of ZrPtSi and TiPtSi ternary compounds
(Elsevier, 2012)
The structural, elastic, electronic, and optical properties of orthorhombic ZrPtSi and TiPtSi ternary compounds are investigated using the norm-conserving pseudopotentials within the generalized gradient approximation (GGA) ...
Physical properties of ternary thallium chalcogenes Tl2 MQ 3 (M = Zr, Hf; Q = S, Se, Te) via ab-initio calculations
(IOP Publishing, 2019)
We have reported a first principles study of structural, mechanical, electronic, and thermoelectric properties of the monoclinic ternary thallium chalcogenes T1(2)MQ(3) (M = Zr, Hf; Q = S, Se, Te). The electronic band ...
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, ...
Mechanical and phonon properties of the superhard LuB2, LuB4, and LuB12 compounds
(Elsevier, 2011)
We have studied structural, elastic, and lattice dynamical properties of the LuB2, LuB4, and LuB12 compounds by using the plane-wave pseudopotential approach to the density-functional theory within the generalized gradient ...
