Phase transition and thermoelectric properties of cubic KNbO3 under pressure: DFT approach

Examining computationally the structural, elastic, optical, and electronic properties of CaQCl3 (Q = Li and K) chloroperovskites using DFT framework

“…Nowadays the DFT is proven to be the most precise and accurate tool for the computation of different various physical properties of a material. [39][40][41] This research intends to provide the rst insight into some of the fundamental physical properties of ternary CaQCl 3 (Q = Li and K) chloroperovskites for the rst time using the DFT framework for the possible applications in energy-storing devices, scintillating materials, and many modern technological devices.…”

Potential lead-free small band gap halide double perovskites Cs2CuMCl6 (M = Sb, Bi) for green technology

“…So, to illustrate the chemical potential dependence of transport coefficients at different temperatures we have used constant relaxation time approximation under BoltzTraP code 33 . The magnitude of thermoelectrical parameters in semiconductors is mainly characterized by band structure, as the central contribution is from band gap, carrier type, carrier concentration, and carrier effective mass 63 . The transport behavior is directly linked with the energy bands within the Fermi level.…”

Ultra-violet to visible band gap engineering of cubic halide KCaCl3 perovskite under pressure for optoelectronic applications: insights from DFT

“…35 The rst-principle calculations were successfully implemented to cubic perovskite compounds to analyze different physical properties. [35][36][37][38][39][40][41][42][43][44][45][46][47][48][49][50][51][52][53][54] The substitution of element, 35,36 doping, 10,37,38 or applying hydrostatic pressure [39][40][41][42][43][44][45][46][47][48][49][50][51][52][53] can change the physical properties of cubic perovskites.…”

“…37,38 Furthermore, using hydrostatic pressure to alter the band gap from indirect to direct proved benecial, as seen in a number of cubic perovskites. [39][40][41][42][43][44] The band gap of halide cubic perovskites CsBX 3 (B ¼ Sn, Ge; X¼ Cl, Br) was decreased to zero by applying external pressure, resulting in a semiconductor to metallic transition. [45][46][47][48][49] The rst-principle investigations under hydrostatic pressure have also been done for Ca based cubic alkali halide perovskites KCaX 3 (X ¼ F, Cl) 50,51 and ACaF 3 (A ¼ Rb, Cs).…”