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Now showing items 11-20 of 30
The structural, elastic and thermodynamic properties of intermetallic compound CeGa2
(Sciendo, 2012)
The structural, elastic and thermodynamic characteristics of CeGa2 compound in the AlB2 (space group: P6/mmm) and the omega trigonal (space group: P-3m1) type structures are investigated using the methods of density ...
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, electronic and mechanical properties of W1-xTcxB2 alloys
(Pergamon-Elsevier Science, 2013)
A detailed theoretical study of the structural, elastic and electronic properties of W1-xTcxB2 (x=0.1 similar to 0.9) alloys is carried out by using the plane-wave pseudopotential approach to the density-functional theory ...
Structural, elastic, thermodynamic and lattice dynamic properties of PrX (X = Sb, Bi)
(Carl Hanser Verlag, 2013)
First principles calculations for rare earth compounds PrSb and PrBi in NaCl(B1), CsCl(B2), ZB (B3), WC(Bh) and CuAu(L1(0)) structures have been performed using density functional theory within the generalized gradient ...
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 ...
The structural, electronic, elastic, vibration and thermodynamic properties of GdMg
(Elsevier, 2013)
We have investigated the structural, elastic, electronic, vibration and thermodynamic properties of GdMg alloy using the methods of density functional theory within the generalized gradient approximation (GGA) for the ...
Structural, electronic, elastic and optical properties of CdxZn1-xTe mixed crystals
(IOP Publishing, 2009)
The structural, electronic, elastic and optical properties of CdxZn1-xTe ternary mixed crystals are investigated by the first-principles plane-wave pseudopotential method within the LDA approximations. Basic physical ...
The structural, thermodynamical and elastic properties of TiO
(IOP Publishing, 2009)
In this paper, we have studied the structural, elastic, electronic and thermodynamical properties of TiO by performing ab initio calculations within the local density approximation (LDA). In particular, the lattice constant, ...
Structural, electronic, elastic, thermodynamic and vibration properties of TbN compound from first principles calculations
(Elsevier, 2012)
We have predicted structural, electronic, elastic, thermodynamic and vibration characteristics of TbN, using density functional theory within generalized-gradient (GGA) apraximation. For the total energy calculation we ...
