Computational study of structural and electronic properties of LaMnO₃ epitaxial films

Abstract Lanthanum manganite (LaMnO 3 , LMO) thin films have attracted significant attention due to their complex electronic and magnetic properties, which are relevant for high-tech applications such as sensors, memory devices, and energy storage systems. In this work, density functional theory calculations were performed to investigate the structural and electronic properties of LMO under various magnetic configurations and biaxial strain conditions. Based on both literature reports and experimental data, it was confirmed that the A-type antiferromagnetic (AFM) configuration is the most stable among the considered AFM phases. In contrast, the cubic ferromagnetic phase was used as an idealized reference for comparison Relative strains ranging from −2.5% (compressive) to +2.5% (tensile) were applied to simulate epitaxial film growth conditions. The strain was shown to influence the lattice parameters, inducing tetragonal distortion. Under tensile strain, the charge density peaks were broadened, polarization increased, and the work function was raised, leading to improved surface stability but reduced conductivity. Under compressive strain, charge localization was enhanced, the work function decreased, and ionic interactions were strengthened, resulting in increased conductivity and surface activity. These findings highlight the potential of strain engineering to tune the electronic properties of LMO films for advanced technological applications.