title: Identification of the structure of the 3107 cm(-1) H-related defect in diamond.
abstract: A prominent hydrogen-related infrared absorption peak seen in many types of diamonds at 3107 cm(-1) has been the subject of investigation for many years. It is present in natural type-Ia material and can be introduced by heat-treating synthetic or CVD diamond. Based upon the most recent experimental data, it is thought that the defect giving rise to this vibrational mode is vacancy-related and is likely to contain nitrogen. Using first-principles simulations we present a VN3H model for the originating centre that simultaneously satisfies the different experimental observations including the strain response.
authors.affiliation: School of Electrical and Electronic Engineering, Newcastle University, Newcastle upon Tyne, England, NE1 7RU, UK.
authors.forename: J P
authors.initials: JP
authors.lastname: Goss
authors.forename: P R
authors.initials: PR
authors.lastname: Briddon
authors.forename: V
authors.initials: V
authors.lastname: Hill
authors.forename: R
authors.initials: R
authors.lastname: Jones
authors.forename: M J
authors.initials: MJ
authors.lastname: Rayson
mesh_terms: D003198:Computer Simulation; D003460:Crystallization; D018130:Diamond / Q000737:chemistry*; D006859:Hydrogen / Q000737:chemistry*; D011789:Quantum Theory; D013055:Spectrophotometry, Infrared
chemical_list: D018130:Diamond; D006859:Hydrogen