FLAPW-GGA calculations of the influence of Mn, Fe, and Co impurities on the electronic and magnetic properties of layered oxychalcogenides LaCuSO and LaCuSeO

Abstract

The electronic and magnetic properties of oxychalcogenides LaCuSO and LaCuSeO with a layered ZrCuSiAs-type structure doped with impurity atoms M = Mn, Fe, and Co have been predicted using the first-principles FLAPW-GGA method. It has been shown that a partial substitution of 3dn < 9 metal atoms for copper atoms in the structure of the initial matrix leads to the transition of the oxychalcogenides (nonmagnetic semiconductors) to the state of a magnetic half-metal with 100% spin polarization of near-Fermi electrons. In this case, the magnetic and conducting properties of the LaCu1 − xMxS(Se)O systems are determined by the states of the [Cu2(S,Se)2] blocks with magnetic impurities separated by nonmagnetic semiconducting [La2O2] blocks.