FLAPW-GGA calculations of the influence of Mn, Fe, and Co impurities on the electronic and magnetic properties of layered oxychalcogenides LaCuSO and LaCuSeO |
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Authors: | V V Bannikov A L Ivanovskii |
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Institution: | 1. Institute of Solid State Chemistry, Ural Branch of the Russian Academy of Sciences, ul. Pervomaiskaya 91, Yekaterinburg, 620990, Russia
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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 3d n < 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 ? x M x S(Se)O systems are determined by the states of the Cu2(S,Se)2] blocks with magnetic impurities separated by nonmagnetic semiconducting La2O2] blocks. |
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