Electronic structure and X-ray magnetic circular dichroism in ferroelectric CaMnTi2 O6

We study the electronic and magnetic properties of ferroelectric CaMnTi2O6 within density functional theory using the generalized gradient approximation (GGA) with the consideration of strong Coulomb correlations (GGA+U) in the framework of the fully relativistic spin-polarized Dirac linear muffin-tin orbital band structure method. The X-ray absorption spectra (XAS) and X-ray magnetic circular dichroism (XMCD) at the Mn, Ti L2,3, and O K edges have been investigated theoretically. The calculated results are in good agreement with experimental data. The core-hole effect in the final state as well as the effect of the electric quadrupole E2 and magnetic dipole M1 transitions have been investigated. The core-hole effect has improved the agreement with the experimental XAS and XMCD spectra at the Ti and Mn L2,3 edges. © 2020 American Physical Society.