Search
Now showing items 1-10 of 12
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, ...
The elastic, electronic, and optical properties of PtSi and PtGe compounds
(Taylor & Francis Ltd, 2011)
The structural, mechanical, electronic and optical properties of orthorhombic PtSi and PtGe were investigated using norm-conserving pseudopotentials within the local density approximation in the frame of density functional ...
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 ...
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 ...
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 ...
Electronic, elastic and optical properties on the Zn1-xMgxSe mixed alloys
(Springer, 2011)
The structural, elastic, electronic and optical properties of Zn1-xMgxSe ternary mixed crystals are investigated by utilizing the first-principles plane-wave pseudopotential method within the LDA approximations. Some basic ...
First principles study on the structural, electronic, and elastic properties of Na-As systems
(Elsevier, 2011)
We have performed the first principles calculation by using the plane-wave pseudopotential approach with the generalized gradient approximation for investigating the structural, electronic, and elastic properties Na-As ...
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 ...
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 ...
