The calculated Gibbs reaction energy of La2NiO4 decomposition (left) and the proposed resulting layered structure (right) provide an explanation for the experimentally observed Ni-absent surfaces and Ni-enriched subsurface layers on La2NiO4.
Bibliographical noteKAUST Repository Item: Exported on 2021-10-08
Acknowledgements: The authors would like to thank the King Abdullah University of Science and Technology (KAUST) for funding this work through
a KAUST-Imperial College Academic Excellence Alliance award. This work made use of the high performance computing facilities of Imperial College London and – via our membership of the UK's HEC Materials Chemistry Consortium, which is funded by EPSRC (EP/L000202) – of the ARCHER UK National Supercomputing Service.
This publication acknowledges KAUST support, but has no KAUST affiliated authors.