Selective Crystal Growth and Structural, Optical, and Electronic Studies of Mn3Ta2O8

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• 作者：Karl Rickert ; Eric A. Pozzi ; Rabi Khanal ; Masatoshi Onoue ; Giancarlo Trimarchi ; Julia E. Medvedeva ; Mark C. Hersam ; Richard P. Van Duyne ; Kenneth R. Poeppelmeier
• 刊名：Inorganic Chemistry
• 出版年：2015
• 出版时间：July 6, 2015
• 年：2015
• 卷：54
• 期：13
• 页码：6513-6519
• 全文大小：408K
• ISSN：1520-510X

文摘

Mn₃Ta₂O₈, a stable targeted material with an unusual and complex cation topology in the complicated Mn鈥揟a鈥揙 phase space, has been grown as a 鈮?-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鈥揙 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.