An ab initio investigation on nickel impurities in diamond

Larico, R.; Justo, J. F.; Machado, W.V.M.; Assali, L. V. C.

doi:10.1016/j.physb.2003.09.010

Cited by 11 publications

(10 citation statements)

References 17 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The formation energy of defects and/or impurities in crystals has been used to analyze the energetics of defects in several semiconductors [60][61][62] and can be determined through the relative abundance of the atoms that constitute the system. Considering that impurities change the composition of the materials, the formation energy is expressed as a function of the chemical potentials of the atoms that constitute the material and that of the impurities.…”

Section: Appendix: Impurity Formation Energymentioning

confidence: 99%

Site localization of Cd impurities in sapphire

et al. 2012

View full text Add to dashboard Cite

By combining first-principles electronic structure calculations and existing time-differential γ -γ perturbedangular-correlation experiments we studied the site localization, the local environment, and the electronic structure of Cd impurities in sapphire (α-Al 2 O 3 ) single crystals in different charged states. The ab initio calculations were performed with the full-potential augmented plane wave plus local orbitals method and the projector augmented wave method. Comparing the calculated electric-field-gradient tensor at the Cd nuclei in the α-Al 2 O 3 host lattice and the corresponding available experimental values, we have seen that it is equally possible for Cd to replace an Al atom (in a negative charge state) or to be placed in an interstitial site (in a neutral charge state). To finally address the issue of the Cd impurity localization, we performed formation energy calculations. These results have shown that Cd placed in the substitutional Al site, in the negatively charged state, is the most probable configuration.

show abstract

Section: Appendix: Impurity Formation Energymentioning

confidence: 99%

Site localization of Cd impurities in sapphire

et al. 2012

View full text Add to dashboard Cite

show abstract

“…Ni − s . This model was later confirmed by additional measurements and ab initio calculations [14][15][16][17][18][19]. The ground state of Ni − s is well understood: Ni s introduces a five times degenerate d orbital of which level splits due to the tetrahedral crystal field of diamond as a triple degenerate one (t 2 ) lying in the fundamental band gap, whereas the double degenerate d orbital (e) is resonant with the valence band.…”

Section: Introductionmentioning

confidence: 71%

Spin–orbit coupling and Jahn–Teller effect in T _d symmetry: an ab initio study on the substitutional nickel defect in diamond

Thiering,

Gali

2023

Phil. Trans. R. Soc. A.

View full text Add to dashboard Cite

We analyse the spin–orbit and Jahn–Teller interactions in T d symmetry that are relevant for substitutional transition metal defects in semiconductors. We apply our theory to the substitutional nickel defect in diamond and compute the appropriate fine-level structure and magneto-optical parameters by means of hybrid density functional theory. Our calculations confirm the intepretations of previous experimental findings that the 2.56 and 2.51 eV optical centres are associated with this defect. Our analysis of the electronic structure unravels possible mechanisms behind the observed optical transitions and the optically detected magnetic resonance signal, too. This article is part of the Theo Murphy meeting issue ‘Diamond for quantum applications’.

show abstract

“…In terms of the electronic structure, the highest occupied level has a non-bonding e representation. Table I summarizes the results for the centers, including recent results for substitutional nickel [9,10]. The struc- …”

Section: Resultsmentioning

confidence: 99%

Microscopic structure of nickel-dopant centers in diamond

et al. 2006

View full text Add to dashboard Cite

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.

show abstract

An ab initio investigation on nickel impurities in diamond

Cited by 11 publications

References 17 publications

Site localization of Cd impurities in sapphire

Site localization of Cd impurities in sapphire

Spin–orbit coupling and Jahn–Teller effect in T _d symmetry: an ab initio study on the substitutional nickel defect in diamond

Microscopic structure of nickel-dopant centers in diamond

Contact Info

Product

Resources

About

An ab initio investigation on nickel impurities in diamond

Cited by 11 publications

References 17 publications

Site localization of Cd impurities in sapphire

Site localization of Cd impurities in sapphire

Spin–orbit coupling and Jahn–Teller effect in T d symmetry: an ab initio study on the substitutional nickel defect in diamond

Microscopic structure of nickel-dopant centers in diamond

Contact Info

Product

Resources

About

Spin–orbit coupling and Jahn–Teller effect in T _d symmetry: an ab initio study on the substitutional nickel defect in diamond