Ab initio calculations of exchange interactions, Magnetic and optical properties of (Cu,TM)AlO2 (TM: Ti, V, Cr, Mn and Fe,): LDA and SIC approximation

Abstract

In this paper we will use the first-principles calculations to study the electronic structure, magnetic and optical properties of (Cu,TM)AlO2 (TM: Ti, V, Cr, Mn and Fe) based dilute magnetic semiconductors (DMS), and we will evaluate The energy difference between the ferromagnetic and disorder local moment states. Also, the ferromagnetic stability based on the charge state of magnetic impurities is confirmed by the exchange interactions and the optical absorption spectra obtained by Ab-initio calculations. We prove that when TM introduce simultaneously magnetic moment and intrinsic carriers in (Cu,TM)AlO2 the ferromagnetic state will be stable.