First principles cluster investigation of electronic structure and hyperfine interaction for nitrogen in diamond

N. Sahoo; K. C. Mishra; M. Van Rossum; T. P. Das

doi:10.1007/BF02394480

First principles cluster investigation of electronic structure and hyperfine interaction for nitrogen in diamond

N. Sahoo, K. C. Mishra, M. Van Rossum, T. P. Das

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11 Scopus citations

Abstract

The self-consistent field Unrestricted Hartree-Fock cluster procedure has been used to study the location, electronic structure and hyperfine properties of nitrogen impurity in diamond. From the analysis of the potential energy curve for nitrogen along the <111> axis, it was found that nitrogen is located at a position 0.3A away from the substitutional site towards the plane formed by the three nearest neighbour carbon atoms. The calculated values of the magnetic hyperfine constants and nuclear quadrupole coupling constants for¹⁴N agree very well with values obtained from electron paramagnetic resonance and electronnuclear double resonance measurements.

Original language	English (US)
Pages (from-to)	701-704
Number of pages	4
Journal	Hyperfine Interactions
Volume	35
Issue number	1-4
DOIs	https://doi.org/10.1007/BF02394480
State	Published - Apr 1987
Externally published	Yes

ASJC Scopus subject areas

Atomic and Molecular Physics, and Optics
Nuclear and High Energy Physics
Condensed Matter Physics
Physical and Theoretical Chemistry

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10.1007/BF02394480

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title = "First principles cluster investigation of electronic structure and hyperfine interaction for nitrogen in diamond",

abstract = "The self-consistent field Unrestricted Hartree-Fock cluster procedure has been used to study the location, electronic structure and hyperfine properties of nitrogen impurity in diamond. From the analysis of the potential energy curve for nitrogen along the <111> axis, it was found that nitrogen is located at a position 0.3A away from the substitutional site towards the plane formed by the three nearest neighbour carbon atoms. The calculated values of the magnetic hyperfine constants and nuclear quadrupole coupling constants for14N agree very well with values obtained from electron paramagnetic resonance and electronnuclear double resonance measurements.",

author = "N. Sahoo and Mishra, {K. C.} and {Van Rossum}, M. and Das, {T. P.}",

year = "1987",

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doi = "10.1007/BF02394480",

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volume = "35",

pages = "701--704",

journal = "Hyperfine Interactions",

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T1 - First principles cluster investigation of electronic structure and hyperfine interaction for nitrogen in diamond

AU - Sahoo, N.

AU - Mishra, K. C.

AU - Van Rossum, M.

AU - Das, T. P.

PY - 1987/4

Y1 - 1987/4

N2 - The self-consistent field Unrestricted Hartree-Fock cluster procedure has been used to study the location, electronic structure and hyperfine properties of nitrogen impurity in diamond. From the analysis of the potential energy curve for nitrogen along the <111> axis, it was found that nitrogen is located at a position 0.3A away from the substitutional site towards the plane formed by the three nearest neighbour carbon atoms. The calculated values of the magnetic hyperfine constants and nuclear quadrupole coupling constants for14N agree very well with values obtained from electron paramagnetic resonance and electronnuclear double resonance measurements.

AB - The self-consistent field Unrestricted Hartree-Fock cluster procedure has been used to study the location, electronic structure and hyperfine properties of nitrogen impurity in diamond. From the analysis of the potential energy curve for nitrogen along the <111> axis, it was found that nitrogen is located at a position 0.3A away from the substitutional site towards the plane formed by the three nearest neighbour carbon atoms. The calculated values of the magnetic hyperfine constants and nuclear quadrupole coupling constants for14N agree very well with values obtained from electron paramagnetic resonance and electronnuclear double resonance measurements.

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JF - Hyperfine Interactions

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ER -

First principles cluster investigation of electronic structure and hyperfine interaction for nitrogen in diamond

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