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http://hdl.handle.net/10119/15356
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Title: | Investigation into Structural Phase Transitions in Layered Titanium-Oxypnictides by a Computational Phonon Analysis |
Authors: | Nakano, Kousuke Hongo, Kenta Maezono, Ryo |
Keywords: | Layered Titanium-Oxynictides Phonon softening Superstructures |
Issue Date: | 2017-11-02 |
Publisher: | American Chemical Society |
Magazine name: | Inorganic Chemistry |
Volume: | 56 |
Number: | 22 |
Start page: | 13732 |
End page: | 13740 |
DOI: | 10.1021/acs.inorgchem.7b01709 |
Abstract: | We applied ab initio phonon analysis to layered titanium-oxypnictides, Na_2Ti_2Pn_2O (Pn = As and Sb), and found a clear contrast between the cases with lighter/heavier pnictogen in comparison with experiments. The result completely explains the experimental structure at low temperature, C2/m for Pn = As, within the conventional charge density wave, while there arise discrepancies when the pnictogen gets heavier. Our phonon calculation using the GGA-PBE functional predicts that a Cmce polymorph is more stable than the experimentally observed one (Cmcm) for Pn = Sb. On the basis of further quantitative analysis, we suggest the possibility that the GGA-PBE functional does not properly reproduce the electron correlation effects for Pn = Sb, and this could be the reason for the present discrepancy. |
Rights: | This is an open access article published under an ACS AuthorChoice License (http://pubs.acs.org/page/policy/authorchoice_termsofuse.html), which permits copying and redistribution of the article or any adaptations for non-commercial purposes. Kousuke Nakano, Kenta Hongo, and Ryo Maezono, Inorganic Chemistry, 56(22), 2017, 13732-13740. DOI:10.1021/acs.inorgchem.7b01709 |
URI: | http://hdl.handle.net/10119/15356 |
Material Type: | publisher |
Appears in Collections: | f10-1. 雑誌掲載論文 (Journal Articles)
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