DFT Phonon calculations for SiC, Ga2O3 and Al

Abstract

Input 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