| dc.contributor.author | WATSON, GRAEME | en |
| dc.date.accessioned | 2014-01-27T11:41:39Z | |
| dc.date.available | 2014-01-27T11:41:39Z | |
| dc.date.issued | 2013 | en |
| dc.date.submitted | 2013 | en |
| dc.identifier.citation | Peng, H., Scanlon, D.O., Stevanovic, V., Vidal, J., Watson, G.W., Lany, S., Convergence of density and hybrid functional defect calculations for compound semiconductors, Physical Review B - Condensed Matter and Materials Physics, 88, 11, 2013, art. no. 115201 | en |
| dc.identifier.other | Y | en |
| dc.identifier.uri | http://hdl.handle.net/2262/67889 | |
| dc.description | PUBLISHED | en |
| dc.description.abstract | Recent revisions of defect formation energy calculations based on bandgap corrected hybrid functionals have raised concerns about the validity of earlier results based on standard density functionals and about the reliability of the theoretical prediction of electrical properties in semiconductor materials in general. We show here that a close agreement between the two types of functionals can be achieved by determining appropriate values for the electronic and atomic reference energies, thereby mitigating uncertainties associated with the choice of the underlying functional. | en |
| dc.description.sponsorship | Financial support: For NREL and CSM (H.P., V.S.,
and S.L.), the U.S. Department of Energy, Office of
Energy Efficiency and Renewable Energy, Next Gener-
ation Photovoltaics II (SunShot initiative), under Con-
tract No. DE-AC36-08GO28308 to NREL. For TCD
(D.O.S and G.W.W.), the SFI through the PI programme
(PI Grant Nos. 06/IN.1/I92 and 06/IN.1/I92/EC07). UCL
(D.O.S.), Ramsay Memorial Trust and UCL Ramsay
Fellowship. High performance computing resources: RedMesa
by NREL?s Computational Science Center, Kelvin by TCHPC,
the Stokes cluster by ICHEC, and HECToR through mem-
bership of the HPC Materials Chemistry Consortium underEPSRC (Grant No. EP/F067496). Administrative support: For
V.S., REMRSEC at CSM | en |
| dc.format.extent | art. no. 115201 | en |
| dc.language.iso | en | en |
| dc.relation.ispartofseries | Physical Review B - Condensed Matter and Materials Physics | en |
| dc.relation.ispartofseries | 88 | en |
| dc.relation.ispartofseries | 11 | en |
| dc.rights | Y | en |
| dc.subject | Physics | en |
| dc.title | Convergence of density and hybrid functional defect calculations for compound semiconductors | en |
| dc.type | Journal Article | en |
| dc.type.supercollection | scholarly_publications | en |
| dc.type.supercollection | refereed_publications | en |
| dc.identifier.peoplefinderurl | http://people.tcd.ie/watsong | en |
| dc.identifier.rssinternalid | 91261 | en |
| dc.identifier.doi | http://dx.doi.org/10.1103/PhysRevB.88.115201 | en |
| dc.rights.ecaccessrights | OpenAccess | |
