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First Principles Studies of H in Diamond

Goss, JP, Jones, R, Heggie, MI, Ewels, CP, Briddon, PR and Öberg, S (2001) First Principles Studies of H in Diamond Physica Status Solidi (A) Applied Research, 186 (2). pp. 263-268.

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Ab initio methods are used to investigate hydrogen defects in diamond. For the isolated impurity, the bond-centered site is found lowest in energy and posses both donor and acceptor levels. The neutral defect possesses a single local mode with very small infrared effective charge, but the effective charge for the negative charge state is much larger, H+ is calculated to be very mobile with a low activation barrier. Hydrogen dimers are stable as H*2 defects which are also found to be almost IR-inactive, The complex between B and H is investigated and the activation energy for the reaction B-H → B- + H+ found to be in rasonable agreement with experiment. Hydrogen is strongly bound to dislocations which, together with H*2, may form part of the hydrogen accumulation layer detected in some plasma studies.

Item Type: Article
Divisions : Surrey research (other units)
Authors :
Goss, JP
Jones, R
Ewels, CP
Briddon, PR
Öberg, S
Date : 1 July 2001
DOI : 10.1002/1521-396X(200108)186:2<263::AID-PSSA263>3.0.CO;2-M
Depositing User : Symplectic Elements
Date Deposited : 17 May 2017 12:42
Last Modified : 24 Jan 2020 22:43

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