Ab initio study of some fundamental properties of the M3X (M=Cr, V; X=Si, Ge) compounds

Ab initio study of the electronic states of V3Si in momentum space

“…5 Eventually, V 3 Si has attracted many theoretical and experimental studies. [6][7][8][9][10][11][12][13][14][15][16][17][18] These include the investigations of the electrical, structural, thermodynamical, and electron-phonon interactions. Since the discovery of this compound, practically major share of the research is devoted to investigate superconductivity because A15 compounds were at the forefront of this fascinating and difficult subject.…”

Mechanical and electrochemical properties of nanocrystalline (Mo1−xCrx)3Si coatings: Experimental and modeling studies

“…An energy cut-off of 450 eV and a 6 Â 6 Â 6 k-point set were used for all the calculations [21]. The equilibrium lattice parameter was computed from a structural optimization, using the Broyden Fletcher Goldfarb Shanno (BFGS) minimization technique, which provides a rapid way to find the lowest energy structure [22]. In the structural optimization process, the energy change, maximum force, maximum stress, and maximum displacement tolerances were set as 5.0 Â 10 À6 eV/atom, 0.01 eV/Å, 0.02 GPa and 5.0 Â 10 À4 Å, respectively [23].…”