Exposed Surface and Confinement Effects on the Electronic, Magnetic, and Mechanical Properties of LaTiO₃ Slabs

Abstract

Quantum confinement and surface effects on the structural, electronic, magnetic, and mechanical properties of LaTiO ₃ (LTO) perovskite slabs were studied using the density functional theory. The LTO slab models were proposed by varying the thickness and the exposed surface, with LaO and TiO ₂ terminations. Results showed that the LaO-terminated LTO slabs have metallic behavior, whereas the LTO slabs with a TiO ₂ termination are semiconductors. The thinnest slab with an LaO termination reveals an antiferromagnetic order, and the other remaining systems are ferrimagnetic. Mechanical properties show a gradual increase in Young's modulus with increasing thickness whereas Pugh's criterion indicates that they are brittle. Finally, the Poisson relationship shows that they are ionic covalent.