TY - JOUR
T1 - Core-exciton interaction in sodium L2,3 edge structure investigated using the Bethe-Salpeter equation
AU - Tomita, Kota
AU - Miyata, Tomohiro
AU - Olovsson, Weine
AU - Mizoguchi, Teruyasu
N1 - Funding Information:
This study was supported by a Grant-in-Aid for Scientific Research from the Ministry of Education, Culture, Sports, Science and Technology-Japan (MEXT; 25106003, 26630302, 26249092). W.O. acknowledges the support from LiLi-NFM and the Swedish Research Council (VR) Grant 621-2011-4426.
Publisher Copyright:
© 2016 American Chemical Society.
PY - 2016/5/5
Y1 - 2016/5/5
N2 - Despite the importance of sodium compounds for their application in sodium-ion rechargeable batteries, core-exciton interactions in sodium L2,3 edge core-electron loss spectra are not well-understood. In this study, Bethe-Salpeter equation calculations of sodium L2,3 edges of sodium compounds were performed to understand the relationships between the core-exciton interactions and the electronic structure of sodium compounds. It was revealed that the core-exciton interaction of sodium compounds is strongly dependent on the compounds. We found that neither band gap nor ionic charge can explain the trend; however, the transition energy shows a clear correlation to the magnitude of the core-exciton interaction. These results indicate that the magnitude of the core-exciton interaction is decided by the excited electronic structure of each compound.
AB - Despite the importance of sodium compounds for their application in sodium-ion rechargeable batteries, core-exciton interactions in sodium L2,3 edge core-electron loss spectra are not well-understood. In this study, Bethe-Salpeter equation calculations of sodium L2,3 edges of sodium compounds were performed to understand the relationships between the core-exciton interactions and the electronic structure of sodium compounds. It was revealed that the core-exciton interaction of sodium compounds is strongly dependent on the compounds. We found that neither band gap nor ionic charge can explain the trend; however, the transition energy shows a clear correlation to the magnitude of the core-exciton interaction. These results indicate that the magnitude of the core-exciton interaction is decided by the excited electronic structure of each compound.
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U2 - 10.1021/acs.jpcc.5b12389
DO - 10.1021/acs.jpcc.5b12389
M3 - Article
AN - SCOPUS:84969134828
SN - 1932-7447
VL - 120
SP - 9036
EP - 9042
JO - Journal of Physical Chemistry C
JF - Journal of Physical Chemistry C
IS - 17
ER -