Modeling of Transition Metal Color Centers in Diamond

MRS Advances ◽  
2016 ◽  
Vol 1 (16) ◽  
pp. 1113-1117 ◽  
Author(s):  
Nicholas W. Gothard ◽  
Douglas S. Dudis ◽  
Luke J. Bissell
Keyword(s):  
Transition Metal ◽  
Density Functional ◽  
Single Photon ◽  
Color Centers ◽  
Excitation Energies ◽  
Functional Theory ◽  
Transition Metal Atoms ◽  
Electron Correlation Effects ◽  
Different Color ◽  
Photon Source

ABSTRACTDiamond stands out among single-photon sources due to an intrinsically large band gap, photo-stable emission, room-temperature operation, short excited state lifetimes, and the ability to host hundreds of different color centers. Currently, most of these centers are active in the optical spectrum, but a single-photon source in the infrared would represent a significant advancement. In pursuit of this end, a number of different transition metal atoms have been studied as dopants in the diamond lattice via the GAMESS (General Atomic Molecular and Electronic Structure System) cluster calculation package. The importance of cluster size and electron correlation effects is considered, and excitation energies have been calculated via time-dependent density functional theory.

scholarly journals A Theoretical Study of the Energetic Stability and Geometry of Silicon-Vacancy Color Centers in Diamond (001) Surfaces

2019 ◽  
Vol 9 (24) ◽  
pp. 5471 ◽  
Author(s):  
Yuanhui Pan ◽  
Wei Shen ◽  
Shengnan Shen ◽  
Hui Li
Keyword(s):  
Density Functional ◽  
Theoretical Study ◽  
Single Photon ◽  
Color Centers ◽  
Energy Calculation ◽  
Single Photon Source ◽  
Functional Theory ◽  
Silicon Vacancy ◽  
Energetic Stability ◽  
Photon Source

Single neutral silicon-vacancy ( SiV 0 ) color centers under H-, O-, or N-terminated diamond (001) surfaces were investigated using density functional theory. The formation energy calculation indicated that it is generally easier for SiV 0 to be embedded in an O-terminated diamond (001) surface as compared with H- and N-terminated surfaces, which were effected above the fifth C layer. The effects of the surface termination species on inner diamond atoms decay to be negligible below the fifth C layer. The binding energy results indicated that SiV centers exhibited rather high energetic stability once formed. Additionally, it was revealed that these three surface-terminating species had contracting or expanding effects on inner surface atoms. The calculation for density of states showed that the N-terminated diamond (001) surface served as a suitable medium for single SiV 0 to function as a single-photon source.

A DENSITY-FUNCTIONAL-THEORY STUDY OF MAGNETIC ANISOTROPIES OF ONE-DIMENSIONAL Ni CHAINS AND MAGNETISM OF 3D TRANSITION METALS ON Au(110)-(1 × 2) SURFACE

2008 ◽  
Vol 15 (05) ◽  
pp. 567-579 ◽  
Author(s):  
WEI FAN ◽  
XIN-GAO GONG
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Density Functional ◽  
Functional Theory ◽  
Direction Parallel ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
The Density Functional Theory ◽  
Atomic Chains ◽  
Supported Ni

Based on the Density Functional Theory (DFT) with noncollinear-magnetism formulations, we have calculated the magnetism of single 3d transition-metal atoms and the magnetic anisotropies of supported Ni chains on the Au(110)-(1 × 2) surface. Our results for single absorbed 3d transition-metal atoms show that the surface relaxations enhance the orbital moments of left-end elements (Ti, V) and quenches the orbital moments of right-end elements (Fe, Co, Ni) on the Au(110)-(1 × 2) surface. The magnetic anisotropies of Ni atomic chains on the surface are closely related to orbital quenching. The easy magnetized axes change from the direction parallel to the chains to the direction perpendicular to the Ni chains when they absorb on the surface.

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