Physical properties of elastically and thermodynamically stable magnetic AcXO3 (X = Cr, Fe) perovskite oxides: a DFT investigation

Spin-polarized calculations of mechanical, electronic structure, phonon, optical and magnetic properties of AcXO3 (X = Cr, Fe) perovskite oxides (POs) has been computed using the full-potential linearized augmented plane wave method. The modified Becke Johnson (mBJ) approximation has been utilized for exchange-correlation potential and implemented in the WIEN2k code. The negative values of formation energy and the positive fRequencies of the phonon modes show the stability of studied perovskite oxides. The mechanical stability is confirmed through the elastic parameters such as shear modulus (G), Bulk modulus (B), Poisson ratio (nu) and Cauchy pressure. The semiconductor nature with an indirect bandgap is observed for both compounds in both spin channels. The computed electron density contour plot describes the bonding nature of both compounds. The magnetic moments are calculated, which show the major involvement of Fe and Cr atoms in the overall magnetism of studied compounds. The optical response is also evaluated, showing the maximum absorption in the ultraviolet region. The overall analysis of the calculated properties shows that the studied oxide perovskites are suitable for spintronic and optoelectronic applications.

Automated summary

Spin-polarized calculations were performed on AcXO3 (X = Cr, Fe) perovskite oxides to investigate their mechanical, electronic, phonon, optical, and magnetic properties. The modified Becke Johnson (mBJ) approximation and the WIEN2k code were utilized. The negative formation energy and positive phonon frequencies indicate the stability of these perovskite oxides. Elastic parameters confirmed their mechanical stability. Both compounds showed semiconductor characteristics with an indirect bandgap in both spin channels. The magnetic moments revealed the significant contribution of Fe and Cr atoms to the overall magnetism. The optical response showed maximum absorption in the ultraviolet region. The overall analysis suggests that these oxide perovskites are suitable for spintronic and optoelectronic applications.