Chapter 10 Computational Nano‐Materials Design for the Wide Band‐Gap and High‐TC Semiconductor Spintronics

Abstract

Publisher Summary This chapter presents a unified physical picture of wide band-gap II–VI and III–V DMS—such as ZnO, ZnS, ZnSe, ZnTe, and GaN—on the basis of the state-of-the-art ab initio electronic structure calculation done by using the Korringa–Kohn–Rostoker coherent potential approximation and local density approximation (KKR–CPA–LDA) and the self-interaction corrected LDA (SIC-LDA) to go beyond the LDA. Zener's double-exchange interaction and superexchange interaction mechanisms are dominant in the magnetic magnetism. In the homogeneous system, the calculated Curie temperature (TC) obtained by using a Monte Carlo simulation (MCS) and electronic structure is in good agreement with the experiment (TC and photoemission spectroscopy [PES]). In the inhomogeneous system, the chapter presents a 3D Dairiseki phase and a 1D Konbu phase caused by spinodal nano-decomposition. A design of a growth position and shape-control method for nanomagnets in the superstructure by using self-organization is discussed. Finally, on the basis of the ferromagnetic (FM) mechanism of Zener's double-exchange mechanism, the chapter discusses a design of a new class of half-metallic ferromagnets without 3d transition metal (TM) impurities, such as C- or N-doped CaO, BaO, MgO, SrO, and SiO2.