# Search results for: Sunil Singh Chouhan

Journal of Physics and Chemistry of Solids > 2015 > 78 > Complete > 110-117

_{1−x}Ga

_{x}alloys for different compositions (x=0, 0.25, 0.50, 0.75 and 1) using a FP-LAPW method based on Density Functional Theory. The exchange and correlation potential is treated within the generalized gradient approximation. Ground state properties such as lattice...

Computational Materials Science > 2015 > 98 > C > 226-233

_{0}), bulk modulus (B), pressure derivative of bulk modulus (B′) and density of states...

Journal of Materials Science > 2015 > 50 > 2 > 542-554

_{3}(

*X*= In, Sn, Tl, and Pb) compounds, which crystallize in AuCu

_{3}-type structure have been studied using the full potential linearized augmented plane wave (FP-LAPW) method. The calculations are carried out within the PBE-GGA, WC-GGA, and PBE-sol GGA for the exchange...

Intermetallics > 2014 > 54 > C > 79-85

Intermetallics > 2014 > 53 > Complete > 129-139

_{0}), bulk modulus (B)...

Computational Materials Science > 2014 > 92 > C > 178-184

Intermetallics > 2014 > 51 > Complete > 1-10

_{3}(RE = Y, La and Ce) compounds, which crystallize in AuCu

_{3}-type structure, are studied using first principles density functional theory based on full potential linearized augmented plane wave (FP-LAPW) method. The calculations are carried out within PBE-GGA,...

Computational Materials Science > 2014 > 81 > C > 423-432

_{3}(X=In, Sn, Tl and Pb), which crystallize in AuCu

_{3}-type structure, has been performed using first principles density functional theory based on full potential linearized augmented plane wave (FP-LAPW) method. The calculations are carried out within the generalized gradient...

Computational Materials Science > 2013 > 74 > Complete > 148-159

Computational Materials Science > 2012 > 65 > Complete > 58-65

_{2}– type intermetallic compounds of Ag and Au (AgX and AuX, X=Mg, Sc, Zn and Cd) have been studied systematically using first principles density functional theory within generalized gradient approximation. Ground state properties such as lattice constant (a

_{0}), bulk modulus (B), its pressure derivative (B′) and elastic...

Solid State Sciences > 2012 > 14 > 8 > 1004-1011

_{2}-type structure have been studied using first principles density functional theory within generalized gradient approximation (GGA) for the exchange correlation potential. Amongst all the YX compounds, YIn is stable in distorted tetragonal (P4/mmm) CuAu-type...

Physica B: Physics of Condensed Matter > 2011 > 406 > 3 > 339-344

Computational Materials Science > 2010 > 50 > 2 > 538-544

_{1}) to CsCl – (B

_{2}) structure at 56.7 and 25.2GPa along with the volume collapse...