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Ab initio investigations of the strontium gallium nitride ternaries Sr3GaN3 and Sr6GaN5: promising materials for optoelectronic
(IOP PUBLISHING LTD, 2013)
Sr3GaN3 and Sr6GaN5 could be promising potential materials for applications in the microelectronics, optoelectronics and coating materials areas of research. We studied in detail their structural, elastic, electronic, ...
The first-principles stability study of PdC and CdC Compounds
(World Scientific, 2013)
We have studied structural, mechanical and dynamical properties of PdC and CdC compounds to predict the most stable structure. We have focused on seven binary structure types as rock salt (RS), caesium chloride (CsCl), ...
Pressure depended elastic, vibration and optical properties of NbIrSn from first principles calculations
(Maney Publishing, 2013)
We have reported first principles calculations based on the density functional theory within the local density approximation to explain the structural, electronic, elastic, vibration (phonon dispersion curves and one-phonon ...
The first principles studies of the MgB7 compound: Hard material
(Elsevier Ltd., 2013)
The electronic, mechanical, and vibrational properties of MgB7 are investigated by means of density functional theory as implemented in pseudo-potential plane wave approach. Using the calculated elastic constants, the bulk ...
The first principles investigation of lattice dynamical and thermodynamical properties of Al2Ca and Al2Mg compounds in the cubic Laves structure
(Elsevier Science Bv, 2013)
In the framework of density functional theory, the structural, lattice dynamical and thermodynamical properties of the C15-type of Al2Ca and Al2Mg compounds are investigated. The calculated lattice constants are in good ...
The elastic and mechanical properties of MB12 (M = Zr, Hf, Y, Lu) as a function of pressure
(Elsevier Science Sa, 2013)
By means of plane-wave density functional first-principles calculations within the generalized gradient approximation (GGA), we report the structural, elastic and mechanical properties of MB12 (M = Zr, Hf, Y, Lu) with ...
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 ...
