Defect states in hexagonal boron nitride: Assignments of observed properties and prediction of properties relevant to quantum computation

Sajid, A; Reimers, JR; Ford, MJ

Defect states in hexagonal boron nitride: Assignments of observed properties and prediction of properties relevant to quantum computation

Sajid, A Reimers, JR

Ford, MJ

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Publication Type:: Journal Article
Citation:: Physical Review B, 2018, 97 (6)
Issue Date:: 2018-02-01

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Field	Value	Language
dc.contributor.author	Sajid, A	en_US
dc.contributor.author	Reimers, JR https://orcid.org/0000-0001-5157-7422	en_US
dc.contributor.author	Ford, MJ https://orcid.org/0000-0002-8595-5900	en_US
dc.date.issued	2018-02-01	en_US
dc.identifier.citation	Physical Review B, 2018, 97 (6)	en_US
dc.identifier.issn	2469-9950	en_US
dc.identifier.uri	http://hdl.handle.net/10453/125594
dc.description.abstract	© 2018 American Physical Society. Key properties of nine possible defect sites in hexagonal boron nitride (h-BN), VN,VN-1,CN,VNO2B,VNNB,VNCB,VBCN,VBCNSiN, and VNCBSiB, are predicted using density-functional theory and are corrected by applying results from high-level ab initio calculations. Observed h-BN electron-paramagnetic resonance signals at 22.4, 20.83, and 352.70 MHz are assigned to VN,CN, and VNO2B, respectively, while the observed photoemission at 1.95 eV is assigned to VNCB. Detailed consideration of the available excited states, allowed spin-orbit couplings, zero-field splitting, and optical transitions is made for the two related defects VNCB and VBCN. VNCB is proposed for realizing long-lived quantum memory in h-BN. VBCN is predicted to have a triplet ground state, implying that spin initialization by optical means is feasible and suitable optical excitations are identified, making this defect of interest for possible quantum-qubit operations.	en_US
dc.relation	http://purl.org/au-research/grants/arc/DP150103317
dc.relation	http://purl.org/au-research/grants/arc/DP160101301
dc.relation.ispartof	Physical Review B	en_US
dc.relation.isbasedon	10.1103/PhysRevB.97.064101	en_US
dc.title	Defect states in hexagonal boron nitride: Assignments of observed properties and prediction of properties relevant to quantum computation	en_US
dc.type	Journal Article
utslib.citation.volume	6	en_US
utslib.citation.volume	97	en_US
utslib.for	0204 Condensed Matter Physics	en_US
pubs.embargo.period	Not known	en_US
pubs.organisational-group	/University of Technology Sydney
pubs.organisational-group	/University of Technology Sydney/DVC (Research)
pubs.organisational-group	/University of Technology Sydney/Faculty of Science
pubs.organisational-group	/University of Technology Sydney/Faculty of Science/School of Mathematical and Physical Sciences
utslib.copyright.status	open_access
pubs.issue	6	en_US
pubs.publication-status	Published	en_US
pubs.volume	97	en_US

Abstract:

© 2018 American Physical Society. Key properties of nine possible defect sites in hexagonal boron nitride (h-BN), VN,VN-1,CN,VNO2B,VNNB,VNCB,VBCN,VBCNSiN, and VNCBSiB, are predicted using density-functional theory and are corrected by applying results from high-level ab initio calculations. Observed h-BN electron-paramagnetic resonance signals at 22.4, 20.83, and 352.70 MHz are assigned to VN,CN, and VNO2B, respectively, while the observed photoemission at 1.95 eV is assigned to VNCB. Detailed consideration of the available excited states, allowed spin-orbit couplings, zero-field splitting, and optical transitions is made for the two related defects VNCB and VBCN. VNCB is proposed for realizing long-lived quantum memory in h-BN. VBCN is predicted to have a triplet ground state, implying that spin initialization by optical means is feasible and suitable optical excitations are identified, making this defect of interest for possible quantum-qubit operations.

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http://hdl.handle.net/10453/125594