|
JAIST Repository >
Research Center for Advanced Computing Infrastructure >
Articles >
Journal Articles >
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: | f10-1. 雑誌掲載論文 (Journal Articles)
|
Files in This Item:
| File |
Description |
Size | Format |
|---|
| 24052.pdf | | 3221Kb | Adobe PDF | View/Open |
|
All items in DSpace are protected by copyright, with all rights reserved.
|
