Supporting Information - "Identifying Potential BO2 Oxide Polymorphs for Epitaxial Growth Candidates"

Abstract: ======= Transition metal dioxides (BO2) exhibit a number of polymorphic structures with distinct properties, but the isolation of different polymorphs for a given composition is carried out using trial and error experimentation. We present computational studies of the relative stabilities and equations of state for six polymorphs (anatase, brookite, rutile, columbite, pyrite, and fluorite) of five different BO2 dioxides (B = Ti, V, Ru, Ir, and Sn). These properties were computed in a consistent fashion using several exchange correlation functionals within the density functional theory formalism, and the effects of the different functionals are discussed relative to their impact on predictive synthesis. We compare the computational results to prior observations of high-pressure synthesis and epitaxial film growth and then use this discussion to predict new accessible polymorphs in the context of epitaxial stabilization using isostructural substrates. For example, the relative stabilities of the columbite polymorph for VO2 and RuO2 are similar to those of TiO2 and SnO2, the latter two of which have been previously stabilized as epitaxial films. On Figshare ========== Data has been stored as a JSON file and contains information about how every calculation was setup, like the planewave cutoff, exchange correlation functional, k-point grid, etc. It also contains relevant output from the calculation, like total energies, volumes, unit cell parameters, atomic positions, forces, etc. Supporting images are included in a zipped folder. Full Article ======== http://pubs.acs.org/doi/abs/10.1021/am4059149 Documented supporting Info ====================== http://pubs.acs.org/doi/suppl/10.1021/am4059149/suppl_file/am4059149_si_001.pdf