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  1. 113 工学系研究科・工学部
  2. 26 物理工学専攻
  3. 1132620 博士論文(物理工学専攻)
  1. 0 資料タイプ別
  2. 20 学位論文
  3. 021 博士論文

Theoretical Study on Electron States Floating in Internal Space of Condensed Matter Based on First-Principle Calculations

https://doi.org/10.15083/00006101
09e60ac8-5a71-4ffc-a636-8dd2d2b594fe
名前 / ファイル ライセンス アクション
Matsushita_201303.pdf Matsushita_201303.pdf (38.2 MB)
Item type 学位論文 / Thesis or Dissertation(1)
公開日 2015-07-16
タイトル
タイトル Theoretical Study on Electron States Floating in Internal Space of Condensed Matter Based on First-Principle Calculations
言語
言語 eng
資源タイプ
資源 http://purl.org/coar/resource_type/c_46ec
タイプ thesis
ID登録
ID登録 10.15083/00006101
ID登録タイプ JaLC
その他のタイトル
その他のタイトル 第一原理計算に立脚した凝縮物質の内包空間に広がる電子状態の研究
著者 Matsushita, Yu-ichiro

× Matsushita, Yu-ichiro

WEKO 12550

Matsushita, Yu-ichiro

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著者別名
識別子
識別子 12551
識別子Scheme WEKO
姓名
姓名 松下, 雄一郎
著者所属
著者所属 東京大学大学院工学系研究科物理工学専攻
Abstract
内容記述タイプ Abstract
内容記述 We report first-principles electronic-structure calculations that clarify the floating nature of electron states in covalent semiconductors. It is found that wave functions of several conduction- and valence-band states, including the conduction-band minima, do not distribute near atomic sites, as was taken for granted, but float in interstitial channels in most semiconductors. The floating states have a nearly-free-electron(NFE)-like character, and extend in the channels broadly without atomic-orbital characters. The electrostatic potential at the channels and the directions and shapes of the interstitial channels depend on the crystal symmetry so that mysterious variation of the energy gaps in silicon carbide (SiC) polytypes is naturally explained by considering the floating nature. In addition, we have found that the floating states are closely related to the anisotropy in effective masses in SiC. It has been found that most conduction-band minima have floating nature. The existence of the floating state comes from the internal space in the crystal structures, and non-spherical charge distribution. The substantial band-gap variation in SiC has been analyzed by an empirical parameter "hexagonality" for a half century. Yet, we have clarified that the parameter "hexagonality" is a misleading parameter. Instead, we have found that a new parameter "channel length", which represents the spatial extension of the floating state, is essential in describing the band-gap variation in SiC. In addition, we have performed the linear-combination-of-atomic-orbitals (LCAO) calculations and compared the results with those calculated by the plane-wave-basis set. It is found that the floating characters in the electron states are difficult to be pursued in the LCAO calculations. We have also examined the floating states in pressurized sp3-bonded materials. We have also found that the energy bands with floating character manifest different behavior from other bands with atomic-orbital character under the pressurized circumstances.
書誌情報 発行日 2013-03-25
学位名
学位名 博士(工学)
学位
値 doctoral
学位分野
Engineering (工学)
学位授与機関
学位授与機関名
学位授与機関名 University of Tokyo (東京大学)
研究科・専攻
Department of Applied Physics, Graduate School of Engineering (工学系研究科物理工学専攻)
学位授与年月日
学位授与年月日 2013-03-25
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