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Title: Theoretical band structure of the superconducting antiperovskite Sr₃₋ₓ SnO
Authors: Ikeda, Atsutoshi,
Fukumoto, Toshiyuki
Oudah, Mohamed
Hausmann, Niklas Jan
Yonezawa, Shingo  kyouindb  KAKEN_id  orcid (unconfirmed)
Kobayashi, Shingo
Sato, Masatoshi  kyouindb  KAKEN_id
Tassel, Cedric  kyouindb  KAKEN_id
Takeiri, Fumitaka
Takatsu, Hiroshi  kyouindb  KAKEN_id
Kageyama, Hiroshi
Maeno, Yoshiteru
Author's alias: 池田, 敦俊
米澤, 進吾
佐藤, 昌利
高津, 浩
陰山, 洋
前野, 悦輝
Keywords: Superconductivity
Antiperovskite oxide
Inverse perovskite oxide
First-principles band calculation
Issue Date: 1-May-2018
Publisher: Elsevier BV
Journal title: Physica B: Condensed Matter
Volume: 536
Start page: 752
End page: 756
Abstract: In order to investigate the position of the strontium deficiency in superconductive Sr₃₋ₓ SnO, we synthesized and measured X-ray-diffraction patterns of Sr₃₋ₓ SnO (x ~ 0.5). Because no clear peaks originating from superstructures were observed, strontium deficiency is most likely to be randomly distributed. We also performed first-principles band-structure calculations on Sr₃₋ₓ SnO (x = 0, 0.5) using two methods: full-potential linearized-augmented plane-wave plus local orbitals method and the Korringa-Kohn-Rostoker Green function method combined with the coherent potential approximation. We revealed that the Fermi energy of Sr₃₋ₓ SnO in case of x ~ 0.5 is about 0.8 eV below the original Fermi energy of the stoichiometric Sr₃SnO, where the mixing of the valence p and conduction d orbitals are considered to be small.
Rights: © 2018. This manuscript version is made available under the CC-BY-NC-ND 4.0 license
The full-text file will be made open to the public on 1 May 2020 in accordance with publisher's 'Terms and Conditions for Self-Archiving'.
This is not the published version. Please cite only the published version.
DOI(Published Version): 10.1016/j.physb.2017.10.089
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