Colombi, G. (author), Stigter, Marinus (author), Chaykina, D. (author), Banerjee, Shrestha (author), Kentgens, Arno P.M. (author), Eijt, S.W.H. (author), Dam, B. (author), De Wijs, Gilles A. (author) In this paper, we investigate by ab initio DFT how the O:H ratio influences the formation and lattice energy, metastability, and optical properties of Y and La anion-disordered ROxH3-2x oxyhydrides. To achieve this, a set of special quasirandom structures (SQS) is introduced to model anion-disorder along the whole RH3-R2O3 composition line. A...
journal article 2022
