Electronic structure, magnetic ordering and X-ray magnetic circular dichroism in La1−x_{1-x}Prx_xCo2_2P2_2 phosphides

preprint2015arXivOpen access

Abstract

The electronic structure and magnetic ordering in La1−x_{1-x}Prx_xCo2_2P2_2 (x=x=0, 0.25, and 1) phosphides have been studied theoretically using the fully relativistic spin-polarized Dirac linear muffin-tin orbital (LMTO) band-structure method. The X-ray absorption and X-ray magnetic circular dichroism spectra at the CoL2,3L_{2,3} and PrM4,5M_{4,5} edges have been investigated theoretically within the framework of the LSDA+UU method. The core-hole effect in the final state as well as the effects of the electric quadrupole E2E_2 and magnetic dipole M1M_1 transitions have been investigated. Good agreement with experimental measurements has been found.

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