|Title:||Theoretical band structure of the superconducting antiperovskite Sr₃₋ₓ SnO|
Hausmann, Niklas Jan
Yonezawa, Shingo https://orcid.org/0000-0002-7476-3604 (unconfirmed)
|Author's alias:||池田, 敦俊|
Inverse perovskite oxide
First-principles band calculation
|Journal title:||Physica B: Condensed Matter|
|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 http://creativecommons.org/licenses/by-nc-nd/4.0/.|
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|Appears in Collections:||Journal Articles|
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