King's College London

Research portal

Symmetry of the phosphorus donor in diamond from first principles

Research output: Contribution to journalArticle

Standard

Symmetry of the phosphorus donor in diamond from first principles. / Butorac, Bozidar; Mainwood, Alison.

In: Physical Review B, Vol. 78, No. 23, 235204, 01.12.2008.

Research output: Contribution to journalArticle

Harvard

Butorac, B & Mainwood, A 2008, 'Symmetry of the phosphorus donor in diamond from first principles', Physical Review B, vol. 78, no. 23, 235204.

APA

Butorac, B., & Mainwood, A. (2008). Symmetry of the phosphorus donor in diamond from first principles. Physical Review B, 78(23), [235204].

Vancouver

Butorac B, Mainwood A. Symmetry of the phosphorus donor in diamond from first principles. Physical Review B. 2008 Dec 1;78(23). 235204.

Author

Butorac, Bozidar ; Mainwood, Alison. / Symmetry of the phosphorus donor in diamond from first principles. In: Physical Review B. 2008 ; Vol. 78, No. 23.

Bibtex Download

@article{62252f2d809b440a89af3cc518eeb963,
title = "Symmetry of the phosphorus donor in diamond from first principles",
abstract = "Phosphorus is the only donor in diamond which can be used technologically. Several ab initio theoretical models have been published on substitutional phosphorus, and most of them have predicted that it should have tetrahedral or trigonal symmetry. Recent ab initio calculations suggested that C-2v, C-3v, and D-2d conformations reduce the total energy. Electron-paramagnetic-resonance experiments performed on phosphorus-doped diamond revealed a phosphorus-related center with tetragonal symmetry, although the signal is only observed below 20 K. We present a detailed ab initio study to show that the phosphorus substitutional atom has tetragonal symmetry at low temperatures. A study of the vibrational modes allows us to investigate the Jahn-Teller origin of the tetragonal distortion and to predict the solubility of phosphorus when grown by chemical vapor deposition with phosphine in the gas phase.",
author = "Bozidar Butorac and Alison Mainwood",
year = "2008",
month = "12",
day = "1",
language = "English",
volume = "78",
journal = "Physical Review B (Condensed Matter and Materials Physics)",
issn = "1098-0121",
publisher = "American Physical Society",
number = "23",

}

RIS (suitable for import to EndNote) Download

TY - JOUR

T1 - Symmetry of the phosphorus donor in diamond from first principles

AU - Butorac, Bozidar

AU - Mainwood, Alison

PY - 2008/12/1

Y1 - 2008/12/1

N2 - Phosphorus is the only donor in diamond which can be used technologically. Several ab initio theoretical models have been published on substitutional phosphorus, and most of them have predicted that it should have tetrahedral or trigonal symmetry. Recent ab initio calculations suggested that C-2v, C-3v, and D-2d conformations reduce the total energy. Electron-paramagnetic-resonance experiments performed on phosphorus-doped diamond revealed a phosphorus-related center with tetragonal symmetry, although the signal is only observed below 20 K. We present a detailed ab initio study to show that the phosphorus substitutional atom has tetragonal symmetry at low temperatures. A study of the vibrational modes allows us to investigate the Jahn-Teller origin of the tetragonal distortion and to predict the solubility of phosphorus when grown by chemical vapor deposition with phosphine in the gas phase.

AB - Phosphorus is the only donor in diamond which can be used technologically. Several ab initio theoretical models have been published on substitutional phosphorus, and most of them have predicted that it should have tetrahedral or trigonal symmetry. Recent ab initio calculations suggested that C-2v, C-3v, and D-2d conformations reduce the total energy. Electron-paramagnetic-resonance experiments performed on phosphorus-doped diamond revealed a phosphorus-related center with tetragonal symmetry, although the signal is only observed below 20 K. We present a detailed ab initio study to show that the phosphorus substitutional atom has tetragonal symmetry at low temperatures. A study of the vibrational modes allows us to investigate the Jahn-Teller origin of the tetragonal distortion and to predict the solubility of phosphorus when grown by chemical vapor deposition with phosphine in the gas phase.

M3 - Article

VL - 78

JO - Physical Review B (Condensed Matter and Materials Physics)

JF - Physical Review B (Condensed Matter and Materials Physics)

SN - 1098-0121

IS - 23

M1 - 235204

ER -

View graph of relations

© 2018 King's College London | Strand | London WC2R 2LS | England | United Kingdom | Tel +44 (0)20 7836 5454