Comprehensive investigation of structural, magnetic, electronic, optical, mechanical, and piezoelectric properties of ATiO3 (A= Mn, Fe, Ni) compounds for sustainable energy materials.

This work employs Density Functional Theory (DFT) to investigate the characteristics of ATiO3 (A= Mn, Fe, Ni) by utilizing GGA and DFT+U formalisms. Our results reveal that the investigated compounds exhibit a ground-state magnetic arrangement in the G-type antiferromagnetic configuration. Substitution of the A-site atoms along the row leads to a decrease in volume due to poor electronic shielding effects with transition metals.

Hybrid-DFT study of halide perovskites, an energy-efficient material under compressive pressure for piezoelectric applications.

Recent studies have reported that lead-halide perovskites are the most efficient energy-harvesting materials. Regardless of their high-output energy and structural stability, lead-based products have risk factors due to their toxicity. Therefore, lead-free perovskites that offer green energy are the expected alternatives.

First-principles investigation of the electronics, optical, mechanical, thermodynamics and thermoelectric properties of Na based Quaternary Heusler alloys (QHAs) NaHfXGe (X = Co, Rh, Ir).

In this study, we explored the electronic and thermoelectric (TE) properties of the Na-based Quaternary Heusler Alloys (QHAs) NaHfXGe (X = Co, Rh, Ir) using density functional theory (DFT). We performed the spin-polarized DFT calculations at the general gradient approximation (GGA) level and confirmed the ground state non-magnetic configuration of NaHfXGe. The mechanical and thermodynamical stabilities are analyzed and discussed to validate the stability by calculating the elastic constant and phonon dispersion curve.

Electronic, mechanical and piezoelectric properties of glass-like complex NaSi Ge O ( = 0.0, 0.25, 0.50, 0.75, 1.0).

Motivated by our previous work on pristine NaSiO, we proceeded with calculations on the structural, electronic, mechanical and piezoelectric properties of complex glass-like NaSi Ge O ( = 0.0, 0.25, 0.

Electronic, mechanical, optical and piezoelectric properties of glass-like sodium silicate (NaSiO) under compressive pressure.

The structural, mechanical, electronic, optical and piezoelectric properties of NaSiO are studied under varying compressive unidirectional pressure (0-50 GPa with a difference of 10 GPa) using density functional theory (DFT). The calculated structural properties agree well with previously reported results. At 12 GPa, our calculation shows a structural phase transition from orthorhombic 2 to triclinic 1.