Selective Crystal Growth and Structural, Optical, and Electronic Studies of Mn3Ta2O8Inorganic Chemistry
AbstractMn3Ta2O8, a stable targeted material with an unusual and complex cation topology in the complicated Mn-Ta-O phase space, has been grown as a ≈3-cm-long single crystal via the optical floating-zone technique. Single-crystal absorbance studies determine the band gap as 1.89 eV, which agrees with the value obtained from density functional theory electronic-band-structure calculations. The valence band consists of the hybridized Mn d-O p states, whereas the bottom of the conduction band is formed by the Ta d states. Furthermore, out of the three crystallographically distinct Mn atoms that are four-, seven-, or eight-coordinate, only the former two contribute their states near the top of the valence band and hence govern the electronic transitions across the band gap. (Graph Presented).
Research Center/Lab(s)Center for High Performance Computing Research
Document TypeArticle - Journal
Rights© 2015 American Chemical Society (ACS), All rights reserved.
Citation InformationKarl Rickert, Eric A. Pozzi, Rabi Khanal, Masatoshi Onoue, et al.. "Selective Crystal Growth and Structural, Optical, and Electronic Studies of Mn3Ta2O8" Inorganic Chemistry Vol. 54 Iss. 13 (2015) p. 6513 - 6519 ISSN: 0020-1669
Available at: http://works.bepress.com/julia-medvedeva/32/