AAuAl (A = Ca, Sc, and Ti): Peierls Distortion, Atomic Coloring, and Structural Competition

dc.contributor.author Pham, Joyce
dc.contributor.author Miller, Gordon
dc.contributor.author Miller, Gordon
dc.contributor.department Ames Laboratory
dc.contributor.department Chemistry
dc.date 2018-05-19T09:00:50.000
dc.date.accessioned 2020-06-29T23:21:04Z
dc.date.available 2020-06-29T23:21:04Z
dc.date.embargo 2019-03-16
dc.date.issued 2018-03-16
dc.description.abstract <p>Using density functional theory, the crystal structure variation of AAuAl (A = Ca, Sc, and Ti) from orthorhombic Co2Si-type to distorted hexagonal Fe2P-type and then Ni2In-type structures is shown to correlate with their electronic struc-tures and valence electron counts, sizes of the active metals A, and site preferences for Au and Al atoms, which are arranged to maximize Au−Al nearest neighbor contacts. An evaluation of chemical pressure imposed by the varying A metals using total energy vs. volume calculations indicates that larger unit cell volumes favor the orthorhombic structure whereas smaller vol-umes favor the hexagonal structures. The electronic origin of the Mg2Ga-type crystal structure of ScAuAl, refined as a distorted Fe2P-type supercell doubled along the c-axis, indicates a Peierls-type distortion mechanism of the Au-chains along the c-axis.</p>
dc.identifier archive/lib.dr.iastate.edu/ameslab_manuscripts/171/
dc.identifier.articleid 1178
dc.identifier.contextkey 12113521
dc.identifier.s3bucket isulib-bepress-aws-west
dc.identifier.submissionpath ameslab_manuscripts/171
dc.identifier.uri https://dr.lib.iastate.edu/handle/20.500.12876/7091
dc.language.iso en
dc.relation.ispartofseries IS-J 9640
dc.source.bitstream archive/lib.dr.iastate.edu/ameslab_manuscripts/171/IS_J_9640.pdf|||Fri Jan 14 21:16:15 UTC 2022
dc.source.uri 10.1021/acs.inorgchem.8b00214
dc.subject.disciplines Chemistry
dc.subject.disciplines Inorganic Chemistry
dc.title AAuAl (A = Ca, Sc, and Ti): Peierls Distortion, Atomic Coloring, and Structural Competition
dc.type article
dc.type.genre article
dspace.entity.type Publication
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relation.isOrgUnitOfPublication 25913818-6714-4be5-89a6-f70c8facdf7e
relation.isOrgUnitOfPublication 42864f6e-7a3d-4be3-8b5a-0ae3c3830a11
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