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Ab initio simulations of diluted magnetic semiconductors: cobalt‐doped zinc oxide
Author(s) -
Nayak Sanjeev K.,
Ogura Masako,
Hucht Alfred,
Buschmann Stephan,
Akai Hisazumi,
Entel Peter
Publication year - 2008
Publication title -
physica status solidi (a)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.532
H-Index - 104
eISSN - 1862-6319
pISSN - 1862-6300
DOI - 10.1002/pssa.200723637
Subject(s) - wurtzite crystal structure , density functional theory , ab initio , magnetic semiconductor , coulomb , doping , ionic bonding , condensed matter physics , materials science , chemistry , semiconductor , electronic structure , cobalt oxide , ab initio quantum chemistry methods , zinc , computational chemistry , cobalt , physics , ion , inorganic chemistry , quantum mechanics , molecule , optoelectronics , organic chemistry , metallurgy , electron
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)