DFT Phonon calculations for SiC, Ga2O3 and Al

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dc.contributor.authorJackson, Adam
dc.date.accessioned2026-05-22T14:33:45Z
dc.date.issued2026
dc.description.abstractInput parameters and main output files of density-functional phonon calculations for several ceramic phases, used for analysis of ISIS experiments RB2010450 and ISIS.E.RB2010453 Various exchange-correlation functionals are employed: LDA, PBE, PBEsol, RSCAN and PBEsol with D3 dispersion correction. All calculations performed with CASTEP23 initially. RSCAN and PBEsol-D3 calculations with CASTEP23 were processed using CASTEP25 to apply long-range corrections. SiC-2H, SiC-4H, SiC-6H - DFPT phonons on 5x5x3, 5x5x2, 5x5x1 q-point meshes respectively, with LDA, PBE, PBEsol - finite-displacement phonons on equivalent meshes with RSCAN (all polytypes) and PBEsol-D3 (6H-only) beta-Ga2O3 (Minkowski-reduced primitive cell) -DFPT phonons in on 3x3x2 q-point mesh: LDA, PBEsol - finite-displacement phonons with equivalent sampling: RSCAN Al - DFPT phonons on 7x7x7 q-point mesh with LDA HPC resources used: SCARF and STFC Cloud
dc.identifier.urihttps://edata.stfc.ac.uk/handle/edata/1004
dc.identifier.urihttps://doi.org/10.5286/edata/972
dc.rightsCreative Commons Attribution 4.0 International
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/
dc.subject.otherphonons
dc.subject.otherceramics
dc.subject.othercastep
dc.subject.otherdensity-functional theory
dc.subject.otherSiC
dc.subject.otherGa2O3
dc.titleDFT Phonon calculations for SiC, Ga2O3 and Al
dc.typeDataset

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