Efficient calculation of the structural and electronic properties of mixed valence materials: application to Prussian Blue analogues

Autor:	Jacek C. Wojdeł, Stefan T. Bromley
Rok vydání:	2004
Předmět:	Prussian blue chemistry.chemical_compound Crystallography Valence (chemistry) Chemistry Computational chemistry Transferability General Physics and Astronomy Electronic structure Physical and Theoretical Chemistry Electronic properties
Zdroj:	Chemical Physics Letters. 397:154-159
ISSN:	0009-2614
DOI:	10.1016/j.cplett.2004.08.107
Popis:	Mixed valence materials containing the same atom type in different spin and/or oxidation states, although displaying great applications potential, present a considerable challenge to accurate efficient electronic structure calculations employing ultra-soft pseudo-potentials (USPPs). Ideally USPPs should aim for full transferability between all centres of the same atom type. Via examining an archetypal class of mixed valence materials (Prussian Blue analogues) we show: (i) using a single USPP appears be a non-transferable approach for the mixed valence centres and (ii) such materials can be treated via a mixed-USPP approach whereby each mixed valence centre type is assigned a suitable USPP.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::52eff10b23b0bad984693b1d188138c9 https://doi.org/10.1016/j.cplett.2004.08.107 Zobrazit plný text záznamu Full Text from ScienceDirect