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Please use this identifier to cite or link to this item: http://hdl.handle.net/10119/15356

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:e10-1. 雑誌掲載論文 (Journal Articles)

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