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

Quantum confinement and surface effects on the structural, electronic, magnetic, and mechanical properties of LaTiO3 (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 TiO2 terminations. Results showed that the LaO-terminated LTO slabs have metallic behavior, whereas the LTO slabs with a TiO2 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.