Investigation of nickel lattice sites in diamond: Density functional theory and x-ray absorption near-edge structure experiments
File(s)Gheeraert_PRB_86_054116.pdf (1.17 MB)
Published version
Author(s)
Type
Journal Article
Abstract
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.
Date Issued
2012-08-31
Citation
PHYSICAL REVIEW B, 86
ISSN
1098-0121
Publisher
AMER PHYSICAL SOC
Journal / Book Title
PHYSICAL REVIEW B
Volume
86
Copyright Statement
© 2012 American Physical Society
Description
15.04.15 KB. Ok to add published paper to spiral, APS policy
Identifier
5
Notes
affiliation: Gheeraert, E (Reprint Author), CNRS, Inst Neel, 25 Rue Martyrs,BP166, F-38042 Grenoble 9, France.. Gheeraert, Etienne; Kumar, Amit; Bustarret, Etienne; Ranno, Laurent; Magaud, Laurence; Joly, Yves, CNRS, Inst Neel, F-38042 Grenoble 9, France. Gheeraert, Etienne; Kumar, Amit; Bustarret, Etienne; Ranno, Laurent; Magaud, Laurence; Joly, Yves, Univ Grenoble 1, F-38042 Grenoble 9, France. Pascarelli, Sakura; Ruffoni, Matthew, ESRF, F-38043 Grenoble, France. Avasthi, Devesh Kumar, Inter Univ, Accelerator Ctr, Mat Sci Grp, New Delhi 110067, India. Kanda, Hisao, Natl Inst Mat Sci, Tsukuba, Ibaraki 3050044, Japan. article-number: 054116 keywords-plus: SINGLE-PHOTON EMISSION; SYNTHETIC DIAMOND; TRANSITION-METALS; HIGH-PRESSURE; OPTICAL-CENTERS; DEFECT CENTERS; CVD-DIAMOND; NI; EPR; RESONANCE research-areas: Physics web-of-science-categories: Physics, Condensed Matter author-email: Etienne.Gheeraert@grenoble.cnrs.fr researcherid-numbers: Kumar, Amit/B-3601-2010 funding-acknowledgement: Agence Nationale pour la Recherche, France [ANR 06 BLAN 0339-02] funding-text: We thankfully acknowledge P. Gaikwad (ENS Cachan) for help during the experiment at the ESRF. A. K. is thankful to the Agence Nationale pour la Recherche (Grant No. ANR 06 BLAN 0339-02), France, for providing financial support during this research. We are also thankful to J. F Roch and F. Treussart (LPQM, ENS Cachan) for fruitful discussions. The XCRYSDEN program was used to plot the relaxed atomic positions.52 number-of-cited-references: 52 times-cited: 0 journal-iso: Phys. Rev. B doc-delivery-number: 992PM unique-id: ISI:000307791500001
Article Number
5