Ab initiosimulations of diluted magnetic semiconductors: cobalt-doped zinc oxide

✍ Scribed by Nayak, Sanjeev K. ;Ogura, Masako ;Hucht, Alfred ;Buschmann, Stephan ;Akai, Hisazumi ;Entel, Peter

• Book ID: 105364586
• Publisher: John Wiley and Sons
• Year: 2008
• Tongue: English
• Weight: 875 KB
• Volume: 205
• Category: Article
• ISSN: 0031-8965
• DOI: 10.1002/pssa.200723637

✦ Synopsis

Abstract

The structural and magnetic properties of diluted magnetic III–V and II–VI semiconductors (DMS) have been investigated using ab initio simulations techniques based on density functional theory and the generalized gradient approximation (GGA) for the exchange–correlation term. In order to achieve an agreement with spectroscopic data of the electronic structure, it is necessary to employ methods which go beyond the standard implementation of density funcional theory allowing for a better description of Coulomb correlations in the poorly screened rather open ionic structures of the materials. As an example, we give a detailed description of Co‐doped ZnO in the wurtzite lattice. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)