Bulletin of the American Physical Society
APS March Meeting 2010
Volume 55, Number 2
Monday–Friday, March 15–19, 2010; Portland, Oregon
Session D9: Semiconductor Structure and Mechanical Properties
2:30 PM–5:30 PM,
Monday, March 15, 2010
Sponsoring Unit: DCMP
Chair: Chris van de Walle, University of California, Santa Barbara
Abstract ID: BAPS.2010.MAR.D9.5
Abstract: D9.00005 : Origin of the Anatase to Rutile Conversion of Metal-Doped TiO2*
3:18 PM–3:30 PM
Preview Abstract Abstract
(Virginia Commonwealth University)
Extensive calculations using density functional theory enable us to explain the origin of the surprising room-temperature conversion of anatase to rutile phase of TiO2 when doped with Co and Ni, but not with Cu. Contrary to earlier suggestion, neither high spin nor strain of the transition metals is found to be responsible for this phase conversion. The driving mechanism, instead, is attributed to the increased interaction between Co and Ni atoms forming a linear chain in the rutile phase. We predict that Cr and Mn which have even larger spins than Co and Ni cannot induce this phase conversion.
*Support of this work by the Department of Energy is acknowledged.
To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2010.MAR.D9.5
The American Physical Society (APS) is a non-profit membership organization working to advance the knowledge of physics.
1 Physics Ellipse, College Park, MD 20740-3844
Editorial Office 1 Research Road, Ridge, NY 11961-2701 (631) 591-4000
Office of Public Affairs 529 14th St NW, Suite 1050, Washington, D.C. 20045-2001 (202) 662-8700