title: Computationally assisted identification of functional inorganic materials.
abstract: The design of complex inorganic materials is a challenge because of the diversity of their potential structures. We present a method for the computational identification of materials containing multiple atom types in multiple geometries by ranking candidate structures assembled from extended modules containing chemically realistic atomic environments. Many existing functional materials can be described in this way, and their properties are often determined by the chemistry and electronic structure of their constituent modules. To demonstrate the approach, we isolated the oxide Y(2.24)Ba(2.28)Ca(3.48)Fe(7.44)Cu(0.56)O21, with a largest unit cell dimension of over 60 angstroms and 148 atoms in the unit cell, by using a combination of this method and experimental work and show that it has the properties necessary to function as a solid oxide fuel-cell cathode.
authors.affiliation: Department of Chemistry, University of Liverpool, Crown Street, Liverpool L69 7ZD, UK.
authors.forename: Matthew S
authors.initials: MS
authors.lastname: Dyer
authors.forename: Christopher
authors.initials: C
authors.lastname: Collins
authors.forename: Darren
authors.initials: D
authors.lastname: Hodgeman
authors.forename: Philip A
authors.initials: PA
authors.lastname: Chater
authors.forename: Antoine
authors.initials: A
authors.lastname: Demont
authors.forename: Simon
authors.initials: S
authors.lastname: Romani
authors.forename: Ruth
authors.initials: R
authors.lastname: Sayers
authors.forename: Michael F
authors.initials: MF
authors.lastname: Thomas
authors.forename: John B
authors.initials: JB
authors.lastname: Claridge
authors.forename: George R
authors.initials: GR
authors.lastname: Darling
authors.forename: Matthew J
authors.initials: MJ
authors.lastname: Rosseinsky