Nano Science and Technology Institute
Nanotech 2003 Vol. 3
Nanotech 2003 Vol. 3
Technical Proceedings of the 2003 Nanotechnology Conference and Trade Show, Volume 3
Chapter 12: Physical Chemistry of Nanomaterials

Ab Initio Calculations on Magnetic Properties of Diluted Magnetic Semiconductors

Authors:Y-S Kim, H. Kim and Y-C Chung
Affilation:Hanyang University, KR
Pages:519 - 521
Keywords:ab initio, DMS, energetic stability, magnetic moment
Abstract:Some diluted magnetic semiconductors (DMS), in which magnetic elements are substituted for a small fraction (~5%) of host elements in a semiconductor lattice, show ferromagnetism, and thus possess potential applicability in spintronics. To obtain quantum-mechanical understanding of electronic and spin structure, we have performed ab initio total energy calculations on IV:TM (IV=SiC, Si, Ge, TM=V, Cr, Mn, Fe, Co, Ni). We used the generalized gradient approximation (GGA) to describe the exchange-correlation interaction between the electrons, and incorporated the projector augmented wave (PAW) potential to simulate the electron-ion interaction. The stability of the ferromagnetic phase in SiC-, Si-, and Ge-based DMS is investigated comprehensively. From the energetics, we found that IV:TM reveals ferromagnetism for the case of V, Cr, Mn, and Fe. The origin of the magnetism will be discussed in terms of the density of states and the wave function characters around the Fermi level.
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