This study has explored numerous physical properties of CaPd 3 Ti 4 O 12 (CPTO) and
CaPd 3 V 4 O 12 (CPVO) quadruple perovskites employing the density functional theory …

In the present study, the pseudopotential plane-wave (PP-PW) pathway in the scheme of
density functional theory (DFT) is utilized to investigate the various unexplored physical …

For technological applications in optoelectronic devices, non-toxic halide perovskite
materials' have crucial inherent and enhanced properties. From this perspective, the current …

The effects of alkaline-earth metals on electronic, optical, thermodynamic, and physical
properties of ferromagnetic AVO3 (A= Ba, Sr, Ca, and Mg) have been investigated by first …

Density functional theory (DFT) based first-principles calculations using GGA+ U method
have been performed for the first time to investigate elastic, electronic, optical …

We utilized the WIEN2K code within the DFT framework to comprehensively investigate Ba 2
WBˈO 6 (Bˈ= Mn, Fe, Co, Ni, Zn) double perovskite compounds. Structural stability …

In the search for high-stiffness and damage-tolerant materials, Fe-based A3BX carbide and
nitride anti-perovskites were studied using first-principles calculations. These perovskites …

Theoretical investigation of the elastic, electronic, superconducting, and thermal properties
of newly synthesized cubic perovskite superconductor (Ba 0.54 K 0.46) 4 Bi 4 O 12 (BKBO) …

A new single-phase double perovskite superconductor (K 1.00)(Ba 1.00) 3 (Bi 0.89 Na 0.11)
4 O 12 with a T c∼ 31.5 K has been recently synthesized via the hydrothermal route. In the …

The fundamental physical properties of perovskite materials are crucial for technological
applications in a variety of disciplines. Therefore, this study explores the pressure effects on …