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Elastic, electronic, and vibrational properties of RhN compound
(Springer, 2010)
The structural, electronic, mechanical, and vibrational properties of 4d transition metal mononitride, RhN, are investigated using the norm-conserving pseudopotentials within the local density approximation (LDA) in the ...
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 ...
Ab initio study of structural, elastic and vibrational properties of praseodymium chalcogenides
(Elsevier Science Bv, 2011)
The plane-wave pseudopotential approach to the density-functional theory within the GGA approximation implemented in Vienna Ab-initio Simulation Package (VASP) code have been used to calculate structural, elastic and lattice ...
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) ...
