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Physical properties of elastically and thermodynamically stable magnetic AcXO<sub>3</sub> (X = Cr, Fe) perovskite oxides: a DFT investigation

Junaid MunirPhysics, Riphah International University - Lahore Campus, Department of Physics, Riphah International University, Lahore, Lahore, 54000, PAKISTANM Khuram IftikharDepartment of Physics, University of Management and Technology, University of Management and Technology, Lahore, Lahore, 54770, PAKISTANM. Imran JamilDepartment of Physics, University of Management and Technology, Department of Physics, University of Management and Technology, Lahore, Lahore, 54770, PAKISTANMoeen Ud DinDepartment of Physics, Riphah International University, Department of Physics, Riphah International University, Lahore, Lahore, 54000, PAKISTANThamraa AlshahraniPrincess Noura Bint AbdulRahman University, Saudi Arabia, Riyadh, Al Riyadh, 11671, SAUDI ARABIAH.I. ElsaeedyDepartment of Physics, , King Khalid University, Faculty of Science, King Khalid University; P.O. Box 9004, Abha,Saudi Arabia, Abha, Asir, 61421, SAUDI ARABIAQuratul AinDepartment of Physics, University of Management and Technology, Department of Physics, University of Management and Technology, Lahore, Lahore, 54770, PAKISTAN

2023en

ABI

Annotatsiya

Abstract Spin-polarized calculations of mechanical, electronic structure, phonon, optical and magnetic properties of AcXO 3 (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 (ν) 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.

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DOI: 10.1088/1402-4896/accf4a

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