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Understanding electronic properties of sub-stoichiometric phases of titaniumoxide such as Magn\'eli phase Ti4O7 is crucial in designing and modelingresistive switching devices. Here we present our study on Magn\'eli phase Ti4O7together with rutile TiO2 and Ti2O3 using density functional theory methodswith atomic-orbital-based self-interaction correction (ASIC). We predict a newantiferromagnetic ground state in the low temperature phase (or LT phase), andwe explain energy difference with a competing antiferromagnetic state using aHeisenberg model. The predicted energy ordering of these states in the LT phaseis calculated to be robust in a wide range of modeled isotropic strain. We havealso investigated the dependence of the electronic structures of the Ti-Ophases on stoichiometry. The splitting of titanium t2g orbitals is enhancedwith increasing oxygen deficiency as Ti-O is reduced. The electronic propertiesof all these phases can be reasonably well described by applying ASIC with astandard value for transition metal oxides of the empirical parameter {\alpha}of 0.5 representing the magnitude of the applied self-interaction correction.

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