NDLI: An investigation of the electronic properties of MgO doped with group III, IV, and V elements: trends with varying dopant atomic number.

Content Provider	World Health Organization (WHO)-Global Index Medicus
Author	Liu, Guodong Fei, Guangtao Yin, Liangliang Ye, Changhui Ji, Shulin
Description	Author Affiliation: Liu G ( Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei, People's Republic of China.)
Abstract	The electronic properties and the trends with varying dopant atomic number of III, IV, and V main group elements in MgO have been investigated using density functional theory. It is found that all of the geometry-optimized systems with the dopant atom replacing O in MgO exhibit half-metallic ferromagnetic properties regardless of metal or non-metal doping, and this agrees well with other theoretical computations. However, because of the high formation energy of metal atoms substituting for O atoms, we have calculated metal atom substitution for the Mg atom in MgO. We found that this system has a paramagnetic state and the formation energy is much lower than that of the former case. Finally, we have performed calculations for MgO doped with an F atom which shows a metallic behavior.
ISSN	09538984
e-ISSN	1361648X
Journal	Journal of Physics: Condensed Matter
Issue Number	4
Volume Number	22
Language	English
Publisher	IOP Publishing
Publisher Date	2010-02-03
Publisher Place	Great Britain (UK)
Access Restriction	Open
Subject Keyword	Discipline Condensed Matter Physics
Content Type	Text
Resource Type	Article
Subject	Condensed Matter Physics Materials Science

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An investigation of the electronic properties of MgO doped with group III, IV, and V elements: trends with varying dopant atomic number.