2004
DOI: 10.1063/1.1645327
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Isolated nickel impurities in diamond: A microscopic model for the electrically active centers

Abstract: We present a theoretical investigation on the structural and electronic properties of isolated nickel impurities in diamond. The atomic structures, symmetries, formation and transition energies, and hyperfine parameters of isolated interstitial and substitutional Ni were computed using ab initio total energy methods. Based on our results, we ultimately propose a consistent microscopic model which explains several experimentally identified nickel-related active centers in diamond.

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Cited by 32 publications
(58 citation statements)
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“…The obtained results on the symmetry and electronic state for the Ni s − center are fully consistent with the experimental data. Moreover, the calculated spin-Hamiltonian parameters (A(Ni) = 0.64 mT, A( 13 C) || = 1.46 mT, A( 13 C) ⊥ = 0.29 mT) are in good agreement with the experimental ones (A(Ni) = 0.65 mT, A( 13 C) || = 1.339 mT, A( 13 C) ⊥ = 0.340 mT) [30]. Considering the NE4 and NE8 defects with a nickel atom at a split-vacancy site, the calculated results are consistent with the experimental data in terms of spin and symmetry [31].…”
Section: Specific Features Of the Formation Of Nitrogen-nickel Defectssupporting
confidence: 74%
“…The obtained results on the symmetry and electronic state for the Ni s − center are fully consistent with the experimental data. Moreover, the calculated spin-Hamiltonian parameters (A(Ni) = 0.64 mT, A( 13 C) || = 1.46 mT, A( 13 C) ⊥ = 0.29 mT) are in good agreement with the experimental ones (A(Ni) = 0.65 mT, A( 13 C) || = 1.339 mT, A( 13 C) ⊥ = 0.340 mT) [30]. Considering the NE4 and NE8 defects with a nickel atom at a split-vacancy site, the calculated results are consistent with the experimental data in terms of spin and symmetry [31].…”
Section: Specific Features Of the Formation Of Nitrogen-nickel Defectssupporting
confidence: 74%
“…A possibilidade de a configuração do centro NIRIM-1 estar associadaà um níquel substitucional, em estado de carga positivo, foi descartada, uma vez que, de acordo com o modelo de LW, o spin deste centro seria S = 5/2, não explicando as evidências experimentais. No entanto, nossas recentes investigações teóricas [10] sugerem que este centro poderia ser descrito, de fato, por um Ni + s com spin S = 1/2, mostrando que o modelo da vacânciaé mais apropriado para descrever este centro. Independentemente, uma re-interpretação de dados experimentais [12], conduzà esta mesma conclusão.…”
Section: Resultados Experimentaisunclassified
“…Inicialmente, ele foi associado a uma impureza de níquel intersticial formando um par ou com uma impureza desconhecida (Ni i -X), ou com uma vacância (Ni i − V ), em posição adjacente [11]. Recentemente, este centro foi proposto estar associado a dois diferentes modelos microscópicos: um complexo de níquel intersticial-boro substitucional, não primeiros vizinhos na rede [12], ou uma impureza isolada de níquel intersticial [10], sendo estaúltima uma proposta de nosso grupo.…”
Section: Resultados Experimentaisunclassified
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