M. Toyoda

Exchange Interaction and Tc in Alkaline-Earth-Metal-Oxide-Based DMS without Magnetic Impurities: First Principle Pseudo-SIC and Monte Carlo Calculation

The prospects of half-metallic ferromagnetism being induced by the incorporation of C atoms into alkaline-earth-metal-oxides are investigated by the first principle calculation. The origin of the ferromagnetism is discussed through the calculation of the electronic structure and exchange coupling constant by using the pseudo-potential-like self-interaction-corrected local spin density method. The Curie temperature (

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

T_c

Theory of ferromagnetic semiconductors

) is also predicted by employing the Monte Carlo simulation. It is shown that by taking the electron self-interaction into account, the half-metallic ferromagnetism induced by C in the host materials is more stabilized in comparison with the standard LDA case, and the Cs

Electronic structures of (Zn, TM)O (TM: V, Cr, Mn, Fe, Co, and Ni) in the self-interaction-corrected calculations

2p

Computational nano-materials design for high-TC ferromagnetism in wide-gap magnetic semiconductors

electron states in the bandgap become more localized resulting in the predominance of the short-ranged exchange interaction. While the ferromagnetism in MgO

Curie temperature of GaMnN and GaMnAs from LDA‐SIC electronic structure calculations

_{1-x}

First-principles calculations of electronic structure on (Ti,Co)O2 within self-interaction-corrected LDA

C

Ab initio study of magnetic coupling in CaCu3B4O12 (B = Ti, Ge, Zr, and Sn)

_x

Symmetry-breaking 60 degrees-spin order in the A-site-ordered perovskite LaMn3V4O12

is stabilized due to the exchange interaction of the

Computational Nano-Materials Design for II-VI Compound Semiconductor-Based Spintronics

1st