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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. [ABSTRACT FROM AUTHOR]

We report first-principles calculations of the elastic properties, electronic structure and magnetic behavior performed over the Ba2NiMoO6 double perovskite. Calculations are carried out through the full-potential linear augmented plane-wave method within the framework of the Density Functional Theory (DFT) with exchange and correlation effects in the Generalized Gradient and Local Density Approximations, including spin polarization. The elastic properties calculated are bulk modulus (B), the elastic constants (C11, C12 and C44), the Zener anisotropy factor (A), the isotropic shear modulus (G), the Young modulus (Y) and the Poisson ratio (υ). Structural parameters, total energies and cohesive properties of the perovskite are studied by means of minimization of internal parameters with the Murnaghan equation, where the structural parameters are in good agreement with experimental data. Furthermore, we have explored different antiferromagnetic configurations in order to describe the magnetic ground state of this compound. The pressure and temperature dependence of specific heat, thermal expansion coefficient, Debye temperature and Grüneisen parameter were calculated by DFT from the state equation using the quasi-harmonic model of Debye. A specific heat behavior CV ≈ CP was found at temperatures below T = 400 K, with Dulong-Petit limit values, which is higher than those, reported for simple perovskites. [ABSTRACT FROM AUTHOR]