Influence of anti-ferromagnetic ordering and electron correlation on the electronic structure of MnTiO3

Abstract

Electron correlation and long-range magnetic ordering have a significant impact on the electronic structure and physical properties of solids. Here, we investigate the electronic structure of ilmenite MnTiO3 using room temperature photoemission spectroscopy and theoretical approaches within density functional theory (DFT), DFT+ U and DFT+dynamical mean-field theory (DMFT). Mn 2p (Ti 2p) core level photoemission spectra, confirming Mn2+ (Ti4+) oxidation state, exhibit multiple satellites which are very similar to that of MnO (TiO2), suggesting similar strength of various interactions in this system. Valence band spectra collected at different photon energies suggest dominant Mn 3d character in the highest occupied band with a wide insulating gap. DFT(+ U) correctly predicts the experimentally observed anti-ferromagnetic (AFM) insulating ground state for MnTiO3 where the requirement of a large U to reproduce the experimental values of magnetic moment and band gap signifies the importance of electron correlation. Magnetically disordered paramagnetic (PM) phase could be well captured within DFT+DMFT, which provides an excellent agreement for the experimental band gap, paramagnetic moment, valence band spectra as well as dominant Mn 3d character in the highest occupied band. The calculated spectral function remains largely unaffected and exhibits sharper features in the magnetically ordered AFM phase. We show that the electronic structure of MnTiO3 in both the PM and AFM phases can be accurately described within DFT+DMFT.