2006
DOI: 10.1590/s0103-97332006000300009
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Microscopic structure of nickel-dopant centers in diamond

Abstract: We present a theoretical investigation on the properties of interstitial nickel and its related complexes in diamond. The atomic configurations, symmetries, spins, and energetics of interstitial nickel, nickel-boron and nickel-vacancy complexes were investigated by a total energy ab initio methodology. Those results are used to explain certain electrically active centers, commonly found in synthetic diamond.

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Cited by 2 publications
(4 citation statements)
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References 14 publications
(24 reference statements)
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“…As some properties of Ni-and Cr-containing luminescence ND centres (e.g. atom positions, chemical interactions, charge) continue to be uncertain, [20][21][22][23][30][31][32][33][34][35][36][37]46 DFT modelling should be a very useful tool for understanding the specific conditions of the observed luminescence processes.…”
Section: Resultsmentioning
confidence: 99%
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“…As some properties of Ni-and Cr-containing luminescence ND centres (e.g. atom positions, chemical interactions, charge) continue to be uncertain, [20][21][22][23][30][31][32][33][34][35][36][37]46 DFT modelling should be a very useful tool for understanding the specific conditions of the observed luminescence processes.…”
Section: Resultsmentioning
confidence: 99%
“…16,[25][26][27][28] Nickel-related emitters have been studied as plausible candidates. [30][31][32][33] Recently discovered chromium-related centres 16,[34][35][36] are particularly attractive owing to their narrow bandwidth emission observed even at room temperature. It has been shown that Cr emitters can be successfully fabricated by ion implantation of chromium with oxygen or sulfur atoms.…”
Section: Introductionmentioning
confidence: 99%
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“…The exact positions of the 1.4-eV lines depend on the strain in the sample [11]. Despite the variability of some characteristic, the Ni-related centers can be observed for many synthetic and natural diamonds [21,22] including high-temperature highpressure ND [17,23].…”
Section: Resultsmentioning
confidence: 99%