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First - Principles studies of CaX (X = In, Tl) intermetalic compounds
(2011)
Ab initio calculations based on the density functional theory within generalized-gradient (GGA) apraximation have been performed to carry out the structural, electronic, elastic, and thermodynamic properties of CaX (X=In, ...
A first-principles studies on TIX (X=P, As)
(Versita, 2008)
We present an ab initio study of the structural, electronic and thermodynamic properties of TIX(X=P,As). The plane-wave pseudopotential approach to the density-functional theory within the LDA and GGA approximations ...
Systematic study on the anisotropic elastic properties of tetragonal XYSb (X = Ti, Zr, Hf; Y = Si, Ge) compounds
(Elsevier Science Bv, 2015)
The anisotropic elastic properties of XYSb (X = Ti, Zr, Hf; Y = Si, Ge) compounds have been investigated by using first-principles calculations based on density functional theory. The calculated lattice parameters are in ...
The effects of concentration on the electronic and optical properties in CdxZn1-xS ternary alloys
(Wiley-Blackwell, 2010)
The structural, electronic and optical properties of CdxZn1-xS alloys have been studied using the first-principles plane-wave pseudopotential (PP) method within the local-density approximations (LDAs). The effects of ...
Thermo-elastic and lattice dynamical properties of Pd3X (X = Ti, Zr, Hf) alloys: an ab initio study
(Springer, 2015)
Using the generalized-gradient approximation (GGA) based on density functional theory, we have reported the structural, mechanical, electronic, and lattice dynamical properties of the intermetallic compounds Pd3X (X = Ti, ...
Structural, elastic, and lattice dynamical properties of YB2 compound
(Elsevier, 2011)
In this work, density functional theory calculations on the structural, mechanical, lattice dynamical, and thermodynamical properties of YB2 in AlB2-type and monoclinic (C2/m) structures are reported. The local density ...
The structural and mechanical properties of CdN compound: A first principles study
(Elsevier, 2011)
First principles calculations are performed to investigate the structural, elastic, and mechanical properties of CdN for various structures: NaCl, CsCl, ZnS, wurtzite, WC, CdTe, NiAs, and CuS. The local density and generalized ...
Structural, elastic, electronic, and thermodynamic properties of PrN from first principles calculations
(Elsevier, 2010)
First principles calculations are performed to investigate the structural, electronic, elastic, and thermodynamic properties of the less known PrN compound for various space groups: NaCl(Fm3m(2 2 5)), C5Cl(Pm3m (2 2 1)), ...
The structural, electronic and optical properties of CdxZn1-xSe ternary alloys
(Elsevier, 2011)
The structural, electronic, and optical properties of CdxZn1-xSe alloys are investigated using the first-principles plane-wave pseudopotential method within the LDA approximations. In particular, the lattice constant, bulk ...
Structural and mechanical stability of rare-earth diborides
(IOP Publishing, 2013)
Structural and mechanical properties of several rare-earth diborides were systematically investigated by first principles calculations. Specifically, we studied XB2, where X = Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, and Lu in the ...
