Electronic properties and hyperfine fields of nickel-related complexes in diamond

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

doi:10.1103/physrevb.79.115202

Cited by 37 publications

(46 citation statements)

References 38 publications

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“…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: 80%

Incorporation of Large Impurity Atoms into the Diamond Crystal Lattice: EPR of Split-Vacancy Defects in Diamond

2017

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Diamond is a unique mineral widely used in diverse fields due to its remarkable properties. The development of synthesis technology made it possible to create diamond-based semiconductor devices. In addition, doped diamond can be used as single photon emitters in various luminescence applications. Different properties are the result of the presence of impurities or intrinsic defects in diamond. Thus, the investigation of the defect formation process is of particular interest. Although hydrogen, nitrogen, and boron have been known to form different point defects, the possibility for large impurity atoms to incorporate into the diamond crystal structure has been questioned for a long time. In the current paper, the paramagnetic nickel split-vacancy defect in diamond is described, and the further investigation of nickel-, cobalt-, titanium-, phosphorus-, silicon-, and germanium-related defects is discussed.

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Section: Specific Features Of the Formation Of Nitrogen-nickel Defectssupporting

confidence: 80%

Incorporation of Large Impurity Atoms into the Diamond Crystal Lattice: EPR of Split-Vacancy Defects in Diamond

2017

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“…Twenty years later, despite the efforts of both experimentalists and theoreticians, the identification of Ni lattice sites in diamond remains controversial. 30,35 Our contribution to this debate is based on the characterization of one nickel-doped diamond crystal by cathodoluminescence, magnetometry, and XANES presented in Sec. III, on the DFT calculations reported in Sec.…”

Section: Introductionmentioning

confidence: 99%

“…[22][23][24][25][26][27] The subject was then revisited employing ab initio density functional theory (DFT) calculations with periodic boundary conditions, [28][29][30] providing additional insight into the microscopic structure of various Ni-related centers in diamond. A general conclusion of the more recent studies is that isolated Ni atoms, either substitutional or at one of the interstitial sites, are not so stable and that complexes of one Ni atom with vacancies or other chemical impurities are more likely to occur under equilibrium conditions.…”

Section: Introductionmentioning

confidence: 99%

Investigation of nickel lattice sites in diamond: Density functional theory and x-ray absorption near-edge structure experiments

et al. 2012

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Possible lattice incorporation sites for Ni in diamond have been investigated using ab initio density functional theoretical calculations. The results have been used to compute x-ray absorption near-edge structure spectra which were compared to spectroscopic measurements performed on a diamond single crystal grown at high pressure and high temperature in a nickel solvent. Ni at divacancy sites is proposed to be the most stable and probable configuration in this crystal.

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confidence: 99%

“…is the smallest atomic sphere radius. All those approximations provide a reliable description on the electronic and structural properties of several impurity centers in semiconductors [17][18][19][20].We initially used an on-site Hubbard potential correction, computed self-consistently [8], for the 3d states of the cation atoms (Ga or Zn, respectively in GaN or ZnO) in the crystal hosts. We found self-consistent values of U 3d (Ga) = 10.9 eV and U 3d (Zn) = 7.6 eV.…”

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confidence: 99%

Lanthanide impurities in wide bandgap semiconductors: A possible roadmap for spintronic devices

Caroena

Machado

Justo

et al. 2013

Applied Physics Letters

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The electronic properties of lanthanide (from Eu to Tm) impurities in wurtzite gallium nitride and zinc oxide were investigated by first principles calculations, using an all electron methodology plus a Hubbard potential correction. The results indicated that the 4f-related energy levels remain outside the bandgap in both materials, in good agreement with a recent phenomenological model, based on experimental data. Additionally, zinc oxide doped with lanthanide impurities became an n-type material, showing a coupling between the 4f-related spin polarized states and the carriers.This coupling may generate spin polarized currents, which could lead to applications in spintronic devices. [2,3] devices. Rare earth lanthanide atoms exhibit partially filled 4f shells, and intra-4f electric dipole transitions are forbidden for the free ions. On the other hand, the respective transition probabilities increase considerably when the ions are placed in a crystal field, that splits the 4f-related energy levels, modifying the dipole selection rules and leading to luminescent centers [4].Although theoretical modeling has been used to investigate the properties of RE-related materials [5,6], several methodological challenges have hindered an appropriate description of the 4f-related states in crystalline environments, such as RE impurities in semiconductors.It is well documented that the density functional theory generally fails in describing highly correlated systems, such as the interactions in 4f-related electronic states. Such limitations could in part be overcome with the introduction of an on-site Hubbard U potential correction [7][8][9]. One of the major outcomes of this correction is a better description of the energy splitting between occupied and unoccupied 4f-related electronic levels. We have recently shown that this procedure provides a good description of the electronic structure of metallic RE crystals [10], when compared to available experimental data [11]. Here, we show that the same procedure is also appropriate to describe the trends on the 4f-related energy levels of RE impurities (from Eu to Tm), with respect to the bandgap, in wurtzite gallium nitride and zinc oxide crystals. The results were discussed in the context of a recent phenomenological model to determine the energy positions of 4f-related electronic systems in crystalline environments [12]. Our results also indicate that doping ZnO with lanthanide impurities leads to a ntype material, with a magnetic coupling between the 4f-related states and the carriers.This suggests that such systems could generate spin polarized carrier currents, allowing to envision potential applications in spintronic devices.In RE lanthanide atoms, the 4f states play a minor role on bonding, staying in an atomiclike configuration. Therefore, those atoms bind to their neighboring ones through their outer (5d, 6s, and 6p) atomic valence states [11]. Earlier theoretical investigations generally considered the 4f electrons as core states, with constrained occupations ...

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Electronic properties and hyperfine fields of nickel-related complexes in diamond

Cited by 37 publications

References 38 publications

Incorporation of Large Impurity Atoms into the Diamond Crystal Lattice: EPR of Split-Vacancy Defects in Diamond

Incorporation of Large Impurity Atoms into the Diamond Crystal Lattice: EPR of Split-Vacancy Defects in Diamond

Investigation of nickel lattice sites in diamond: Density functional theory and x-ray absorption near-edge structure experiments

Lanthanide impurities in wide bandgap semiconductors: A possible roadmap for spintronic devices

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