Abstract
Wide-gap GaN semiconductors with or without Mn impurities are extremely interesting systems for opto- or spintronics applications. We present a theoretical study of the optical properties of Ga${}_{1\ensuremath{-}x}$Mn${}_{x}$N in the cubic structure using a supercell of 64 atoms. First-principles calculations based on density functional theory are performed by employing the full-potential linearized augmented plane wave method. To describe the correct insulating ground state of GaN:Mn, the local spin density approximation (LSDA) with the Hubbard-like Coulomb term (LSDA $+U$ method) is applied, in addition to the Jahn-Teller effect. We analyze the density of states, the optical transitions, and the dielectric function (real and imaginary part). The optical absorption coefficient is also studied, and we indicate the appearance of local peaks in the gap related with the magnetic impurities, which we analyze in detail.
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