First-principles theory of the EPR g tensor in solids: defects in quartz.

A theory for the reliable prediction of the EPR g tensor for paramagnetic defects in solids is presented. It is based on density functional theory and on the gauge including projector augmented wave approach to the calculation of all-electron magnetic response. The method is validated by comparison with existing quantum chemical and experimental data for a selection of diatomic radicals. We then perform the first prediction of EPR g tensors in the solid state and find the results to be in excellent agreement with experiment for the E(1)(prime) and substitutional phosphorus defect centers in quartz.

• Publication year

  2001

• Venue

  Physical Review Letters

• Publication date

  2001-10-04

• Fields of study

  Medicine, Materials Science, Physics

• Identifiers
  DOI 10.1103/PhysRevLett.88.086403arXiv cond-mat/0110092PMID 11863967
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar, PubMed

• No claims are published for this paper.

• No concepts are published for this paper.

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