First-principles study on electronic structure of Sr2Bi2O5 crystal |
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| Authors: | Yuki Obukuro Hiroyuki Nakamura Kenji Obata Shigenori Matsushima Masao Arai Kenkichiro Kobayashi |
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| Institution: | aAdvanced Course of Department of Materials Science and Chemical Engineering, Kitakyushu National College of Technology (KCT), 5-20-1 Shii, Kokuraminami-ku, Kitakyushu 802-0985, Japan;bIntegrated Arts and Science, Kitakyushu National College of Technology, 5-20-1 Shii, Kokuraminami-ku, Kitakyushu 802-0985, Japan;cGraduate School of Life Science and Systems Engineering, Kyushu Institute of Technology (KIT), Kitakyushu Science and Research Park, 2-4 Hibikino, Wakamatsu-ku, Kitakyushu 808-0196, Japan;dComputational Materials Science Center (CMSC), National Institute of Materials Science (NIMS), 1-1 Namiki, Tsukuba 305-0044, Japan;eDepartment of Materials Science, Shizuoka University, 3-5-1 Johoku, Hamamatsu 432-8011, Japan |
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| Abstract: | The electronic structure of Sr2Bi2O5 is calculated by the GGA approach. Both of the valence band maximum and the conduction band minimum are located at Γ-point. This means that Sr2Bi2O5 is a direct band-gap material. The wide energy-band dispersions near the valence band maximum and the conduction band minimum predict that holes and electrons generated by band gap excitation have a high mobility. The conduction band is composed of Bi 6p, Sr 4d and O 2p energy states. On the other hand, the valence band can be divided into two energy regions ranging from −9.5 to −7.9 eV (lower valence band) and from −4.13 to 0 eV (upper valence band). The former mainly consists of Bi 6s states hybridizing with O 2s and O 2p states, and the latter is mainly constructed from O 2p states strongly interacting with Bi 6s and Bi 6p states. |
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| Keywords: | A Oxides C Ab initio calculation D Electronic structure |
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