Investigation of the physical properties of the equiatomic quaternary Heusler alloy CoYCrZ (Z = Si and Ge): a DFT study

A comparative study of the mechanical stability, electronic, optical and photocatalytic properties of CsPbX3 (X = Cl, Br, I) by DFT calculations for optoelectronic applications

“…To compare and analyze the data of the structural, mechanical, electronic, optical and photocatalytic properties, DFT calculations were performed using the CASTEP code in Materials Studio simulation soware. [95][96][97][98][99][100] Valance shell and ion core electrostatic interactions of ingredient atoms were investigated under Generalized Gradient Approximation (GGA) of Perdew-Burke-Ernzerhof (PBE) with norm-conserving pseudo-potentials treatment but the mechanical properties were calculated using ultraso pseudopotentials for the better agreement with experimental data. The photocatalytic properties were also calculated from the electronic band structure calculations.…”

Doping effect of sulfur substituting on Zirconium dioxide ZrO2

“…The convergence tolerance, in our simulations are fixed to 10 -6 eV/atom. Some of our recent works have been based on the DFT study and other methods of numerical simulations [54][55][56][57].…”

Structural, mechanical, electronic, and thermoelectric properties of new semiconducting d0 quaternary Heusler compounds CaKNaZ (Z =Si, Ge, Sn). A density functional theory study

“…Depending upon the arrangement of atoms, one can arrange X, X , Y, and Z atoms in three nonequivalent atomic configurations Y1, Y2, and Y3 as shown in Fig. 1, the Wyckoff positions [24]:…”