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Ternary Bismuthide SrPtBi2: Computation and Experiment in Synergism to Explore Solid-State Materials

TitleTernary Bismuthide SrPtBi2: Computation and Experiment in Synergism to Explore Solid-State Materials
Publication TypeJournal Article
Year of Publication2018
AuthorsGui, X, Zhao, X, Sobczak, Z, Wang, CZ, Klimczuk, T, Ho, KM, Xie, WW
JournalJournal of Physical Chemistry C
Volume122
Pagination5057-5063
Date Published03
Type of ArticleArticle
ISBN Number1932-7447
Accession NumberWOS:000427331300035
Keywordsab-initio data, approximation, chemistry, cohp, effective, Materials Science, metals, phases, potentials, Technology - Other Topics, total-energy calculations, wave basis-set
Abstract

demonstrate that the orthorhombic structure has lower formation energies than other 112 structure types, such as tetragonal BaMnBi2 (CuSmP2) and LaAuBi2 (CuHfSi2) structure types. The bonding analysis indicates that the Pt-Bi interactions play a critical role in structural stability. The physical property measurements show the metallic properties at the low temperature, which agrees with the electronic structure assessment.

DOI10.1021/acs.jpcc.7b12801
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Exploratory Theory