Electronic structure of lithium amide

Physical Review B 83 巻 3 号 033103-1-033103-4 頁 2011-01-10 発行
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タイトル ( eng )
Electronic structure of lithium amide
作成者
Kamakura Nozomu
Takeda Yukiharu
Saito Yuji
Yamagami Hiroshi
Tsubota Masami
Paik Biswajit
Muro Takayuki
Kato Yukako
Kinoshita Toyohiko
収録物名
Physical Review B
83
3
開始ページ 033103-1
終了ページ 033103-4
内容記述
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分類
物理学 [ 420 ]
言語
英語
資源タイプ 学術雑誌論文
出版者
The American Physical Society
発行日 2011-01-10
権利情報
Copyright (c) 2011 The American Physical Society
出版タイプ Version of Record(出版社版。早期公開を含む)
アクセス権 オープンアクセス
収録物識別子
[ISSN] 1098-0121
[DOI] 10.1103/PhysRevB.83.033103
[NCID] AA11187113
[DOI] http://dx.doi.org/10.1103/PhysRevB.83.033103