Modulated Magnetic, Electronic, and Optical Properties of Vanadium‐Doped LaAlO<sub>3</sub>: A First‐Principles Study
Mehwish Khalid Butt, Shatha A. Aldaghfag, Muhammad Zafarullah Kazim, Muhammad Yaseen, Muhammad Zahid, Mudassir Ishfaq
Abstract
The optoelectronic and magnetic features of La 1− x V x AlO 3 ( x = 12.5, 25, 50, 75%) perovskites are investigated within density functional theory (DFT) using generalized gradient approximation by Perdew–Burke–Ernzerhof (PBE–GGA). The effect of different percentages of vanadium (V) substitution on the properties of LaAlO 3 is studied and stability is confirmed through formation energies. The spin‐polarized band structure of La 1− x V x AlO 3 ( x = 12.5, 25, 50, 75%) elucidates their half‐metallic ferromagnetic character. Furthermore, the optical performance of the given compounds is explored by optical parameters like dielectric function, optical conductivity, refractive index, reflectivity, absorption, and extinction coefficients. The obtained results make these compounds suitable for optoelectronic applications. It is observed that the determined magnetic moment in La 1− x V x AlO 3 is mainly due to the V‐3 d states. The regulated reduction in bandgap ( E g ) with the upsurge of V doping and half‐metallic ferromagnetic nature makes them appropriate for spintronic and magnetic devices.