Selective Crystal Growth and Structural, Optical, and Electronic Studies of Mn₃Ta₂O₈
Abstract
Mn3Ta2O8, 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).
Recommended Citation
K. Rickert et al., "Selective Crystal Growth and Structural, Optical, and Electronic Studies of Mn₃Ta₂O₈," Inorganic Chemistry, vol. 54, no. 13, pp. 6513 - 6519, American Chemical Society (ACS), Jan 2015.
The definitive version is available at https://doi.org/10.1021/acs.inorgchem.5b00853
Department(s)
Physics
Research Center/Lab(s)
Center for High Performance Computing Research
International Standard Serial Number (ISSN)
0020-1669
Document Type
Article - Journal
Document Version
Citation
File Type
text
Language(s)
English
Rights
© 2015 American Chemical Society (ACS), All rights reserved.
Publication Date
01 Jan 2015
