Journal article
Chemical trends of substitutional transition metal dopants in diamond: an ab initio study
Physical review. B, Condensed matter and materials physics, Vol.86(8), 085203
01/07/2012
DOI: 10.1103/PhysRevB.86.085203
Abstract
The electronic and magnetic properties of neutral substitutional
transition-metal dopants in dia- mond are calculated within density functional
theory using the generalized gradient approximation to the exchange-correlation
potential. Ti and Fe are nonmagnetic, whereas the ground state of V, Cr and Mn
are magnetic with a spin entirely localized on the magnetic ion. For Co, Ni,
and Cu, the ground state is magnetic with the spin distributed over the
transition-metal ion and the nearest-neighbor carbon atoms; furthermore a bound
state is found in the gap that originates from the hybridization of the
3d-derived level of the dopant and the 2p-derived dangling bonds of the
nearest-neighbor carbons. A p{d hybridization model is developed in order to
describe the origin of the magnetic interaction. This model predicts high-spin
to low-spin transitions for Ni and Cu under compressive strain.
Details
- Title: Subtitle
- Chemical trends of substitutional transition metal dopants in diamond: an ab initio study
- Creators
- Thomas Chanier - University of IowaCraig Pryor - University of IowaMichael E Flatté
- Resource Type
- Journal article
- Publication Details
- Physical review. B, Condensed matter and materials physics, Vol.86(8), 085203
- DOI
- 10.1103/PhysRevB.86.085203
- ISSN
- 1098-0121
- eISSN
- 1550-235X
- Language
- English
- Date published
- 01/07/2012
- Academic Unit
- Electrical and Computer Engineering; Physics and Astronomy
- Record Identifier
- 9984199765302771
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