DOI: 10.26434/chemrxiv-2024-hm6vh
Funding statement: We thank Alex M. Ganose for insightful discussions regarding the electronic band structures of these compounds. W.Z.D, K.B.S, and D.O.S acknowledge support from the European Research Council (grant 758345). S.R.K. acknowledges the EPSRC Centre for Doctoral Training in the Advanced Characterisation of Materials (EP/S023259/1) for a PhD studentship. W.Z.D and M.Z acknowledge the support of the National Key R&D Program of China (2022YFF0708800), the Natural Science Foundation of Zhejiang Province (LZ22A040004), and the National Natural Science Foundation of China (11674042). W.Z.D acknowledges the support of the international joint doctoral education fund of Beihang University. W.Z.D, K.B.S, S.R.K and D.O.S acknowledge the support of the UCL Myriad and Kathleen High-Performance Computing Facilities (Myriad@UCL, Kathleen@UCL). K.B.S, S.R.K and D.O.S acknowledge the support of the ARCHER2 UK National Supercomputing Service (https://www.archer2.ac.uk) via our membership of the UK's HEC Materials Chemistry Consortium, which is funded by the EPSRC (EP/L000202, EP/R029431 and EP/T022213), the UK Materials and Molecular Modelling (MMM) Hub (Young EP/T022213). W.Z.D and M.Z acknowledge the support of the High-Performance Supercomputing Center of Zhongfa Aviation Institute of Beihang University and the Center for High-Performance Computing of Beihang University (BHHPC). K.B.S and D.O.S acknowledge the University of Birmingham's BlueBEAR HPC service (http://www.birmingham.ac.uk/bear); the Baskerville Tier 2 HPC service (https://www.baskerville.ac.uk/), which was funded by the EPSRC and UKRI through the World Class Labs scheme (EP/T022221/1) and the Digital Research Infrastructure programme (EP/W032244/1) and is operated by Advanced Research Computing at the University of Birmingham; and the Sulis Tier 2 HPC platform hosted by the Scientific Computing Research Technology Platform at the University of Warwick, which is funded by EPSRC Grant EP/T022108/1 and the HPC Midlands+ consortium.
Annotated funders:
funder_name: European Research Council
awards: award_ids: 758345
funder_name: EPSRC Centre for Doctoral Training in the Advanced Characterisation of Materials
awards: award_ids: EP/S023259/1
funder_name: Natural Science Foundation of Zhejiang Province
awards: award_ids: LZ22A040004
funder_name: National Natural Science Foundation of China
awards: award_ids: 11674042
funder_name: Beihang University
awards: funding_scheme: International joint doctoral education fund
funder_name: UCL
awards: funding_scheme: Myriad and Kathleen High-Performance Computing Facilities
funder_name: HEC Materials Chemistry Consortium
awards: funding_scheme: ARCHER2 UK National Supercomputing Service
funder_name: EPSRC
awards: award_ids: EP/L000202
EP/R029431
EP/T022213
EP/T022221/1
EP/W032244/1
EP/T022108/1
funding_scheme: World Class Labs scheme
award_ids: EP/T022221/1
funding_scheme: Digital Research Infrastructure programme
award_ids: EP/W032244/1
funding_scheme: Scientific Computing Research Technology Platform
award_ids: EP/T022108/1
funder_name: UK Materials and Molecular Modelling (MMM) Hub
awards: award_ids: EP/T022213
funder_name: High-Performance Supercomputing Center of Zhongfa Aviation Institute of Beihang University
funder_name: Center for High-Performance Computing of Beihang University (BHHPC)
funder_name: University of Birmingham
awards: funding_scheme: BlueBEAR HPC service
funder_name: UKRI
awards: funding_scheme: World Class Labs scheme
award_ids: EP/T022221/1
funding_scheme: Digital Research Infrastructure programme
award_ids: EP/W032244/1
funder_name: University of Warwick
awards: funding_scheme: Scientific Computing Research Technology Platform
award_ids: EP/T022108/1
funder_name: HPC Midlands+ consortium
awards: funding_scheme: National Key R&D Program of China
award_ids: 2022YFF0708800