Insights into the pressure-dependent physical properties of cubic CaMF (M = As and Sb): First-principles calculations.

Here, first-principles calculations have been employed to make a comparative study on structural, mechanical, electronic, and optical properties of new CaMF (M = As and Sb) photovoltaic compounds under pressure. The findings disclose that these two systems possess a direct band gap, showcasing a large tunable range under pressure, effectively encompassing the visible light spectrum. Adjusting various levels of hydrostatic pressure has effectively tuned both the band alignment and the effective masses of electrons and holes.

Ab Initio Investigation of the Structural, Elastic, Dynamic, Electronic, and Magnetic Properties of Cubic Perovskite CeCrO.

We presented the results of various aspects related to structural, elastic, electronic, dynamic, and magnetic parameters of cubic perovskite CeCrO by means of the full-potential linearized augmented plane wave (FP-LAPW) approach. The calculation of the unit cell volume against the total energy curve confirms that CeCrO exhibits higher energetic stability in the ferromagnetic (FM) order. Calculated structural aspects at equilibrium demonstrate excellent similarity to present information, lending credibility to our results.

Structural, Elastic, Electronic and Optical Properties of SrTMO₃ (TM = Rh, Zr) Compounds: Insights from FP-LAPW Study.

The structural, mechanical, electronic and optical properties of SrTMO₃ (TM = Rh, Zr) compounds are investigated by using first principle calculations based on density functional theory (DFT). The exchange-correlation potential was treated with the generalized gradient approximation (GGA) for the structural properties. Moreover, the modified Becke-Johnson (mBJ) approximation was also employed for the electronic properties.