TY - JOUR
T1 - Selective Crystal Growth and Structural, Optical, and Electronic Studies of Mn3Ta2O8
AU - Rickert, Karl
AU - Pozzi, Eric A.
AU - Khanal, Rabi
AU - Onoue, Masatoshi
AU - Trimarchi, Giancarlo
AU - Medvedeva, Julia E.
AU - Hersam, Mark C.
AU - Van Duyne, Richard P.
AU - Poeppelmeier, Kenneth R.
N1 - Publisher Copyright:
© 2015 American Chemical Society.
Copyright:
Copyright 2018 Elsevier B.V., All rights reserved.
PY - 2015/7/6
Y1 - 2015/7/6
N2 - 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).
AB - 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).
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U2 - 10.1021/acs.inorgchem.5b00853
DO - 10.1021/acs.inorgchem.5b00853
M3 - Article
C2 - 26046467
AN - SCOPUS:84936104394
VL - 54
SP - 6513
EP - 6519
JO - Inorganic Chemistry
JF - Inorganic Chemistry
SN - 0020-1669
IS - 13
ER -