Structure and ferromagnetic instability of the oxygen-deficient SrTiO$_3$ surface

TL;DR

This study uses density functional theory to analyze how oxygen vacancies on SrTiO$_3$ surfaces induce magnetic moments and a two-dimensional electron gas, revealing spin-polarized bands and Rashba effects relevant for oxide electronics.

Contribution

It provides a detailed theoretical investigation of the structural, electronic, and magnetic effects of oxygen vacancies on SrTiO$_3$ surfaces, highlighting the emergence of spin-polarized bands and surface magnetism.

Findings

Oxygen vacancies form ordered arrays on the surface.

Surface vacancies induce magnetic moments and a 2D electron gas.

Spin-polarized $t_{2g}$ bands and Rashba effects are observed.

Abstract

SrTiO$_3$ (STO) is the substrate of choice to grow oxide thin-films and oxide heterojunctions, which can form quasi-two-dimensional electronic phases that exhibit a wealth of phenomena, and, thus, a workhorse in the emerging field of metal-oxide electronics. Hence, it is of great importance to know the exact character of the STO surface itself under various oxygen environments. Using density functional theory within the spin generalized gradient approximation we have investigated the structural, electronic and magnetic properties of the oxygen-deficient STO surface. We find that the surface oxygen vacancies order in periodic arrays giving rise to surface magnetic moments and a quasi two-dimensional electron gas in the occupied Ti 3-d orbitals. The surface confinement, the oxygen-vacancy ordering, and the octahedra distortions give rise to spin-polarized $t_{2g}$ dispersive sub-bands; their energy split near the Brillouin zone center acts as an effective Zeeman term, which, when we turn on a Rashba interaction, produces bands with momentum-spin correlations similar to those recently discovered on oxygen deficient STO surface.