We study the electronic and magnetic properties of ferroelectric ${\mathrm{CaMnTi}}_2{\mathrm{O}}_6$ within density functional theory using the generalized gradient approximation (GGA) with the consideration of strong Coulomb correlations $\left(\mathrm{GGA}+U\right)$ 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 $L_{2,3}$, 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 $E_2$ and magnetic dipole $M_1$ transitions have been investigated. The core-hole effect has improved the agreement with the experimental XAS and XMCD spectra at the Ti and Mn $L_{2,3}$ edges.

• Received 10 October 2019
• Revised 24 January 2020
• Accepted 18 February 2020

DOI:https://doi.org/10.1103/PhysRevB.101.054441