Abstract
AbstractDensity functional calculations of Co‐doped ZnO and a theoretical analysis of the optical interband transitions are presented. That compound is potentially important for spintronics and magneto‐optoelectronic applications. Using the full potential linearized augmented plane wave (PW) method we analyze the dielectric functions (real and imaginary part) to understand the optical interband transitions. We show that the local spin‐density approximation (LSDA) has severe drawbacks like a spurious Drude‐like peak and a wrong position of the 3d bands which may be repaired by the LSDA + U method. We show the appearance of new peaks in the optical conductivity related with the magnetic impurities which we analyze in detail.
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