Density functional studies of magnetic semiconductors and multiferroics

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).