Ab initio exploration of the structural, elastic, electronic and optical properties of a new layered perovskite-type oxyfluoride: CsSrNb2O6F

Zirconium-based cubic-perovskite materials for photocatalytic solar cell applications: a DFT study

“…1 These materials are suitable for the fabrication of nano-crystals, nano-rods, nanowires, and nanoparticles, and are able to be altered to suit various constructions. [1][2][3][4][5] As a result, technology based on perovskites is estimated to be more cost-effective and appropriate than silicon-based technology. 6 The scientic community has especially interested in halide hybrid perovskites from 2009 to 2020.…”

Structural, elastic, and thermodynamic properties of BaXCl3 (X = Li, Na) perovskites under pressure effect: ab initio exploration

“…It should be noted that the occurrence of negative frequencies in the phonon dispersion curve of materials is not necessarily an indication that these materials, in their crystal structure, are unstable in the majority of cases. In fact, a variety of synthesized materials have exhibited vibrational soft modes [47][48][49].…”

“…The elastic anisotropy of crystals is a key important parameter that needs to be evaluated as it has implications in engineering science. Indeed, mechanical failures and microcracks easily occur in crystals with strong elastic anisotropy [47,72]. Therefore, it is of great importance to estimate the degree of elastic anisotropy of crystals in order to hopefully find procedures that will improve the crystal's resistance to microcracking and mechanical failure.…”

Physical properties of vacancy-ordered double perovskites K2TcZ6 (Z = Cl, Br) for spintronics applications: DFT calculations

“…42,43 Moreover, Cs 2 AgFeCl 6 is subjected to magnetic and transport analysis employing the TB-mBJ potential, and its thermoelectric features are elucidated through a figure of merit scale. 44,45 This study includes the comprehensive first-principles calculations to explore the magnetic characteristics within the DPs K 2 TcY 6 (Y = Cl, Br). Experimental findings 46 regarding K 2 TcY 6 suggest that the Tc atom is a promising candidate for generating a substantial magnetic moment and ferromagnetic spin ordering in initially non-magnetic materials.…”