Electronic structure of lithium amide

Physical Review B Volume 83 Issue 3 Page 033103-1-033103-4 published_at 2011-01-10
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Title ( eng )
Electronic structure of lithium amide
Creator
Kamakura Nozomu
Takeda Yukiharu
Saito Yuji
Yamagami Hiroshi
Tsubota Masami
Paik Biswajit
Muro Takayuki
Kato Yukako
Kinoshita Toyohiko
Source Title
Physical Review B
Volume 83
Issue 3
Start Page 033103-1
End Page 033103-4
Descriptions
The electronic structure of the insulator lithium amide (LiNH_2), which is a lightweight complex hydride being considered as a high-capacity hydrogen storage material, is investigated by N 1s soft x-ray emission spectroscopy (XES) and absorption spectroscopy (XAS). The XES and XAS spectra show a band gap between the valence and conduction bands. The valence band in the XES spectrum consists of three peaks, which extend up to ~-8 eV from the valence band top. The band calculation within the local-density approximation (LDA) for LiNH_2shows energetically separated three peaks in the occupied N 2p partial density of states (pDOS) and the band gap. The energy distribution of three peaks in the XES spectrum agrees with that in the calculated pDOS except for the peak at the highest binding energy, which is attributed to the strongly hybridized state between N 2p and H 1s. The XES experiment has clarified that the strongly hybridized state with H 1s in LiNH_2is located at binding energy higher than that of the LDA calculation, while the overall feature of the electronic structure of LiNH_2experimentally obtained by XES and XAS is consistent with the calculated result.
NDC
Physics [ 420 ]
Language
eng
Resource Type journal article
Publisher
The American Physical Society
Date of Issued 2011-01-10
Rights
Copyright (c) 2011 The American Physical Society
Publish Type Version of Record
Access Rights open access
Source Identifier
[ISSN] 1098-0121
[DOI] 10.1103/PhysRevB.83.033103
[NCID] AA11187113
[DOI] http://dx.doi.org/10.1103/PhysRevB.83.033103