Spin-polarized calculations of mechanical, electronic structure, phonon, optical and
magnetic properties of AcXO 3 (X= Cr, Fe) perovskite oxides (POs) has been computed …

In this work, we employ density functional theory (DFT) calculations to systematically
investigate the thermal and electronic transport properties as well as the thermoelectric …

Double perovskite halide's remarkable physical qualities and ease of synthesis have drawn
much interest in the past few years. To analyze the structural and thermodynamic stability …

In the realm of DFT, the optoelectronic and thermoelectric properties of Zintl phase XIn2Z2
(X= Ca, Sr and Z= As, Sb) compounds are studied in P63/mmc symmetry. The estimated …

Structural, electronic, elastic and magnetic properties of CaCu 3 Mn 4-x Ir x O 12 (x= 0, 2 and
4) along with the optical properties of CaCu 3 Mn 4 O 12 perovskites have been carried out …

The effect of the substitution of barium by calcium on structural, optical and luminescence
properties of spray deposited barium tin oxide films was studied in this work, as a function of …

Structural, optoelectronic, elastic and thermoelectric properties of (Sr 3 N) Sb and (Sr 3 N) Bi
perovskites are investigated by density functional theory. The calculated structural properties …

Despite numerous studies on the band gap of three-dimensional halide perovskites using
the first-principles calculations, there are still significant discrepancies between theoretical …

Based on RP perovskites, we put 2%, 4%, 6%, and 8% biaxial strains on 2D monolayers of
phenyl-ammonium tin iodide (PH 2 SnI 4) perovskites. Density functional theory (DFT) is …

The spin–orbit coupling (SOC) correction associated to the electronic and spin properties of
IV–V binary monolayers using deep transfer learning model is estimated. The accuracy of …