Rationalizing th structures of Zintl and polar intermetallic phases

dc.contributor.advisor Gordon J. Miller
dc.contributor.author Wang, Fei
dc.contributor.author Wang, Fei
dc.contributor.department Chemistry
dc.date 2018-08-11T18:37:45.000
dc.date.accessioned 2020-06-30T02:39:16Z
dc.date.available 2020-06-30T02:39:16Z
dc.date.copyright Sat Jan 01 00:00:00 UTC 2011
dc.date.embargo 2013-06-05
dc.date.issued 2011-01-01
dc.description.abstract <p>Zintl and polar intermetallic phases are compounds intermediate among classical metals, ionic crystals, and covalent crystals and they exhibit metallicity, ionicity, and covalency simultaneously. It is challenging to rationalize the structures of these phases because we cannot simplistically apply the rules that are applicable to metallic, ionic, or covalent solids.</p> <p>This dissertation includes our synergic works between experiments and quantum mechanical calculations in rationalizing the structures of Zintl and polar intermetallic phases. By studying alkali metal trielides and alkali metal gold bismuthides, we investigated the competition among metallicity, ionicity, and covalency and its structural effects, through which we made several supplements to the Zintl-Klemm formalism and deepened our understanding of the structures of Zintl and polar intermetallic phases.</p> <p>We also studied the EuAg<sub>x</sub>Al<sub>11-x</sub> systems, addressed the "coloring problem", which occurs frequently in Zintl and polar intermetallic phases, and rationalized the competition between the BaCd<sub>11</sub>- and the BaHg<sub>11</sub>-type structures.</p> <p>Some preliminary works were also done with the Gd<sub>5</sub>Tt<sub>4</sub> systems to rationalize their structural variations.</p>
dc.format.mimetype application/pdf
dc.identifier archive/lib.dr.iastate.edu/etd/11943/
dc.identifier.articleid 2915
dc.identifier.contextkey 2808113
dc.identifier.doi https://doi.org/10.31274/etd-180810-1772
dc.identifier.s3bucket isulib-bepress-aws-west
dc.identifier.submissionpath etd/11943
dc.identifier.uri https://dr.lib.iastate.edu/handle/20.500.12876/26147
dc.language.iso en
dc.source.bitstream archive/lib.dr.iastate.edu/etd/11943/Wang_iastate_0097E_11709.pdf|||Fri Jan 14 19:02:01 UTC 2022
dc.subject.disciplines Chemistry
dc.subject.keywords Density functional calculations
dc.subject.keywords Electronic structure
dc.subject.keywords Polar intermetallics
dc.subject.keywords Zintl phases
dc.title Rationalizing th structures of Zintl and polar intermetallic phases
dc.type article
dc.type.genre dissertation
dspace.entity.type Publication
relation.isAuthorOfPublication f07770cf-a352-418a-a86f-ebbe2f3c5f09
relation.isOrgUnitOfPublication 42864f6e-7a3d-4be3-8b5a-0ae3c3830a11
thesis.degree.level dissertation
thesis.degree.name Doctor of Philosophy
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