Electronic and magnetic properties of Ti4O7 predicted by self-interaction corrected density functional theory

Abstract

Understanding electronic properties of sub-stoichiometric phases of titanium oxide such as Magnéli phase Ti4O7 is crucial in designing and modeling resistive switching devices. Here we present our study on Magnéli phase Ti4O7 together with rutile TiO2 and Ti2O3 using density functional theory methods with atomic-orbital-based self-interaction correction (ASIC). We predict a new antiferromagnetic ground state in the low temperature phase (or LT phase), and we explain energy difference with a competing antiferromagnetic state using a Heisenberg model. The predicted energy ordering of these states in the LT phase is calculated to be robust in a wide range of modeled isotropic strain. We have also investigated the dependence of the electronic structures of the Ti-O phases on stoichiometry. The splitting of titanium t2g orbitals is enhanced with increasing oxygen deficiency as Ti-O is reduced. The electronic properties of all these phases can be reasonably well described by applying ASIC with a standard value for transition metal oxides of the empirical parameter α of 0.5 representing the magnitude of the applied self-interaction correction.