Tuning Magnetic and Semiconducting Properties of Cr-Doped CaTiO3 Perovskites for Advanced Spintronic Applications

Author:

Deluque-Toro C. E.1,Ariza-Echeverri E. A.1,Landínez-Téllez D. A.23,Vergara D.4ORCID,Roa-Rojas J.23ORCID

Affiliation:

1. Grupo de Nuevos Materiales, Facultad de Ingeniería, Universidad del Magdalena, Santa Marta 470004, Colombia

2. Grupo de Física de Nuevos Materiales, Departamento de Física, Universidad Nacional de Colombia, Bogotá 111321, Colombia

3. Grupo de Estudios de Materiales GEMA, Departamento de Física, Universidad Nacional de Colombia, Bogotá 111321, Colombia

4. Technology, Instruction and Design in Engineering and Education Research Group (TiDEE.rg), Catholic University of Ávila, 05005 Ávila, Spain

Abstract

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 CaTi1−xCrxO3 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.

Funder

DIEB

Universidad del Magdalena

Publisher

MDPI AG

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