Tuning Magnetic and Semiconducting Properties of Cr-Doped CaTiO 3 Perovskites for Advanced Spintronic Applications.

The physical properties of perovskite-type materials are sensitive to their chemical composition and crystallographic structure, which makes them highly versatile for various advanced technological applications. In this theoretical study, density functional theory (DFT) is employed to investigate the electronic properties of the perovskite-like material CaTiO₃, focusing on the substitution of Ti⁴⁺ with the magnetic transition metal Cr⁴⁺. The results reveal a systematic increase in the effective magnetic moment and a gradual decrease in the bandgap with increasing Cr⁴⁺ content in the CaTi_1−xCr_xO₃ system (x = 0.0, 0.25, 0.5, 0.75, 1.0). The interactions between electronic orbitals associated with Ti-O-Cr inter-octahedral bonds modify the magnetic response of the material, leading to hybridizations between valence and conduction states that alter its semiconductor character. This tunability in electronic and magnetic properties underscores the potential of these materials for applications in spintronics. This study offers novel insights into the design of new magnetic semiconductor materials with tailored functionalities, contributing to the development of next-generation spintronic devices. [ABSTRACT FROM AUTHOR]