Search
Now showing items 1-7 of 7
First-principles studies of the structural, elastic, and lattice dynamical properties of ZrMo2 and HfMo2
(Taylor& Francis, 2017)
A comprehensive investigation of the structural, elastic, and lattice dynamical properties for ZrMo2 and HfMo2 with C14, C15, C36, and CeCu2 phases are conducted using density functional total energy calculations. The ...
Ab-initio calculations on half-Heusler NiXSn (X = Zr, Hf) compounds: electronic and optical properties under pressure
(Indian Assoc Cultivation Science, 2017)
In this study, we have investigated the electronic and optical properties of half-Heusler NiXSn (X = Zr, Hf) compounds under pressure by means of first principles calculations. The generalized gradient approximation is ...
A new quaternary semiconductor compound (Ba2Sb4GeS10): Ab initio study
(Taylor & Francis Ltd, 2017)
The newly synthesised Ba2Sb4GeS10 compound is notable because of the interesting features of the quaternary Sb-containing materials. The first principle method has been used to determine the physical properties of this ...
Investigation of structural, electronic and anisotropic elastic properties of Ru-doped WB2 compound by increased valence electron concentration
(Elsevier, 2017)
First principles density functional theory (DFT) calculations have been used to investigate the structural, anisotropic elastic and electronic properties of ruthenium doped tungsten-diboride ternary compounds (W1-XRUxB2) ...
The electronic and thermoelectric properties of a d(2)/d(0) type tetragonal half-Heusler compound, HfSiSb: A FP-LAPW method
(IOP Publishing Ltd, 2017)
We present an implementation of the full-potential linearized augmented plane-wave method for carrying out ab initio calculations of the electronic and thermoelectric properties of d(2)/d(0) type HfSiSb based on 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 ...
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 ...
