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Theoretical Prediction of Curie Temperature in (Zn,Cr)S, (Zn,Cr)Se and (Zn,Cr)Te by First Principles Calculations

The electronic structure and the magnetic properties of (Zn,Cr)S, (Zn,Cr)Se and (Zn,Cr)Te are calculated by using the Korringa-Kohn-Rostoker method combined with the coherent potential approximation (KKR-CPA) within the local density approximation. Curie temperatures are calculated by the mean field approximation (MFA) and by Monte Carlo simulation. It is found that the MFA strongly overestimates the Curie temperatures for low concentrations due to shortrangeness of interactions in (Zn,Cr)S, (Zn,Cr)Se and (Zn,Cr)Te. The Curie temperatures of (Zn,Cr)Te calculated by Monte Carlo simulation agree very well with recent experimental values.