Density functional studies of magnetic semiconductors and multiferroics



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The present work is mostly focused on theoretical study of multiferroics and magnetic semiconductors within the framework of density functional theory (DFT). We studied Bi₂NiMnO₆ which was recently synthesized as a heavily distorted double perovskite with four formula units in a monoclinic unit cell. The calculated GGA and GGA+U magnetizations per formula unit were 4.92 and 4.99 [mu]B and the calculated ferroelectric polarizations were 16.83 and 16.63 [mu]C cm⁻². We also present the results of completely relaxed electronic structure calculations for multiferroic LaMnO₃/BaTiO₃ structure which was built by joining a slab of magnetic LaMnO₃ with a slab of ferroelectric BaTiO₃. The study of Mn doped GeTe, which is a diluted magnetic semiconductor (DMS), shows the net magnetization as a function of doping and holes concentration. In addition, we present a study of ferroelectric GeTe as a function of applied pressure and the interesting properties exhibited by Si(001)/Si(110) junction which was experimentally built using hybrid orientation technology (HOT).