Yamauchi, Jun



Faculty of Science and Technology, Department of Physics (Yagami)


Associate Professor

Career 【 Display / hide

  • 1994.04

    Toshiba Coorporate R & D Center

  • 2004.04

    慶應義塾大学 理工学部 専任講師

Academic Background 【 Display / hide

  • 1989.03

    The University of Tokyo, Faculty of Science, Department of Physics

    University, Graduated

Academic Degrees 【 Display / hide

  • Ph.D(Sci), The University of Tokyo, Coursework, 1994.03


Research Areas 【 Display / hide

  • Condensed matter physics I (Material science)

Research Keywords 【 Display / hide

  • band calculation

  • first-principes study

  • Computational physics


Books 【 Display / hide

  • 新訂版 表面科学の基礎と応用

    YAMAUCHI JUN, エヌ ティー エス, 2004.06

    Scope: 549-557

Papers 【 Display / hide

  • Core-level shifts in x-ray photoelectron spectroscopy of arsenic defects in silicon crystal: A first-principles study

    Jun Yamauchi, Yoshihide Yoshimoto, and Yuji Suwa

    AIP Advances (AIP Publishing)  10 ( 11 ) 115301-1 - 115301-8 2020.11

    Research paper (scientific journal), Joint Work, Accepted

     View Summary

    We systematically investigated the arsenic (As) 3d core-level x-ray photoelectron spectroscopy (XPS) binding energy and formation energy for As defects in silicon by first-principles calculation with a high accuracy of 0.1 eV by careful evaluation of the supercell size. For As, we adopt a pseudopotential with 3d states as the valence and the spherical hole approximation to ensure the convergence of self-consistent calculation for the XPS binding energy with large size systems. Some of the examined model defects have threefold coordinated As atoms. The XPS binding energies of these As atoms are distributed in the narrow region from −0.66 eV to −0.73 eV in neutral charge states. Such defects in negative charge states have a lower XPS binding energy by about 0.1 eV. From the XPS binding energy and electrical activity, negatively charged defects of a vacancy and two adjacent substitutional As atoms (As2V) are the most probable candidates for the experimentally observed peak at −0.8 eV called BEM from the reference substitutional As peak. Under the experimental condition, we find that As2V#U−,2−$UR do not deeply trap electrons and are electrically inactive. We also demonstrate the surface effect that surface states near the bandgap decrease the XPS binding energy, which may generate defects with low binding energies similarly to the experimental peak at −1.2 eV called BEL.

  • First-principles calculation of X-ray photoelectron spectroscopy binding energy shift for nitrogen and phosphorus defects in 3C-silicon carbide

    Matsushima N., Yamauchi J.

    Japanese Journal of Applied Physics (The Japan Society of Applied Physics)  58 ( 6 ) 061005-1 - 061005-10 2019.05

    Research paper (scientific journal), Joint Work, Accepted,  ISSN  00214922

     View Summary

    © 2019 The Japan Society of Applied Physics. We systematically investigated the formation energies and the core-level X-ray photoelectron spectroscopy binding energy (XPSBE) shifts of nitrogen (N) 1s and phosphorus (P) 2p for defects including N and P in 3C-SiC by a first-principles calculation using the generalized gradient approximation, whose reliability for n-type defects was confirmed by some tests using the HSE06 hybrid functional. XPSBEs were separated into the local potential average around the impurity and the relaxation energy of the wave function to analyze the relationship between the XPSBE shift and the defect structures. It is difficult to understand the relaxation energy intuitively. The electrons localized around the impurity atom, which have energy levels in energy gaps, make a large contribution to the relaxation energies. Considering the formation energies, we predicted some XPS peaks expected to be found.

  • First-principles X-ray photoelectron spectroscopy binding energy shift calculation for boron and aluminum defects in 3C-silicon carbide

    Matsushima N., Yamauchi J.

    Japanese Journal of Applied Physics (The Japan Society of Applied Physics)  58 ( 3 ) 031001-1 - 031001-10 2019.03

    Research paper (scientific journal), Joint Work, Accepted,  ISSN  00214922

     View Summary

    © 2019 The Japan Society of Applied Physics. We systematically investigated the core-level X-ray photoelectron spectroscopy (XPS) binding energy shifts of B 1s and Al 2p and formation energies for defects including boron and aluminum in 3C-silicon carbide (SiC) by first-principles calculation. We analyzed the relation between the XPS binding energy shift and defect states and found that the defects with localized electrons in the band gap or energy gap in the valence band have larger XPS relaxation energies (XPSREs) than those without localized electrons. In contrast, spread electrons and electrons localized away from the core hole hardly affect the XPSREs. Further, we analyzed the dependence on crystal matrices, that is, elemental and compound semiconductors, on XPS spectra by comparing the XPS spectra of Si and 3C-SiC. Although the variation of the local potential in 3C-SiC is larger than that in Si, the variations of their relaxation energies are comparable.

  • X-ray photoelectron spectroscopy analysis of boron defects in silicon crystal: A first-principles study

    YAMAUCHI JUN, Yoshimoto Yoshihide, and Suwa Yuji

    Journal of Applied Physics (AIP Publishing)  119 ( 17 ) 175704-1 - 175704-9 2016.05

    Research paper (scientific journal), Joint Work, Accepted

     View Summary

    We carried out a comprehensive study on the B 1s core-level X-ray photoelectron spectroscopy (XPS) binding energies and formation energies for boron defects in crystalline silicon by first-principles calculation with careful evaluation of the local potential boundary condition for the model system using the supercell corresponding to 1000 Si atoms. It is reconfirmed that the cubo-octahedral B12 cluster in silicon crystal is unstable and exists at the saddle point decaying to the icosahedral and S4 B12 clusters. The electrically active clusters without any postannealing of ion-implanted Si are identified as icosahedral B12 clusters. The experimentally proposed threefold coordinated B is also identified as a h001iB-Si defect. For an as-doped sample prepared by plasma doping, the calculated XPS spectra for complexes consisting of vacancies and substitutional B
    atoms are consistent with the experimental spectra. It is proposed that, assuming that the XPS peak at 187.1 eV is due to substitutional B (Bs), the experimental XPS peaks at 187.9 and 186.7 eV correspond to interstitial B at the H-site and h001iB-Si defects, respectively. In the annealed
    samples, the complex of Bs and interstitial Si near the T-site is proposed as a candidate for the experimental XPS peak at 188.3 eV.

  • First Principles XPS Calculation for the B defects in SiC

    Naoki Matsushima and Jun Yamauchi

    JPS Conference Proceedings(APPC12) (The Physical Society of Japan)  1   012027-1/4 2014.03

    Research paper (research society, symposium materials, etc.), Joint Work, Accepted

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Papers, etc., Registered in KOARA 【 Display / hide

Presentations 【 Display / hide

  • First-principles study on core-level XPS shift of As defects in Si crystal

    Jun Yamauchi, Yoshihide Yoshimoto

    日本物理学会 第76回年次大会 (オンライン開催) , 2021.03, Oral Presentation(general), 一般社団法人日本物理学会

     View Summary

    Si結晶中のAs欠陥について第一原理計算を行った。スーパーセルの境界条件評価を注意深く行い、As 3d内殻準位のXPSシフトについて、1000原子モデルセルで0.1eVの精度が実現できることを確認した。その結果を用いて東工大筒井グループのSPring8での測定実験結果を解析し、イオン化したAs2Vクラスターが観測されている一つのピークの原因であるとの結果を得た。

  • 超薄膜ゲルマニウムのバンド構造

    前田辰郎、張文馨、入沢寿史、石井裕之、服部浩之、内田紀行、山内 淳

    第65回応用物理学会春季学術講演会 (早稲田大学 西早稲田キャンパス 東京) , 2018.03, Symposium, Workshop, Panelist (public offering), 応用物理学会

  • First-principles XPS photoelectron spectroscopy analysis of arsenic and phosphorus defects in silicon crylstal


    International Conference on Defects in Semiconductors (Matsue, Japan) , 2017.07, Poster (general), ICDS committee

  • Relaxation effect of the core-level X-ray photoelectron spectroscopy for the dopant defects in 3C-silicon carbide: a first-principles study

    Naoki Matsushima and (/)-RYAMAUCHI JUN

    International Conference on the Physics of Semiconductors (Beijing (China)) , 2016.08, Oral Presentation(general), ICPS commitee

  • 半導体格子欠陥不純物の内殻準位X線光電子分光における緩和効果の第一原理的研究

    Matsushima Naoki,YAMAUCHI JUN

    日本物理学会 第70回年次大会 (早稲田大学早稲田キャンパス) , 2015.03, Oral Presentation(general), 日本物理学会

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Research Projects of Competitive Funds, etc. 【 Display / hide

  • 新学術領域「コンピューティクスによる物質デザイン:複合相関と非平衡ダイナミクス」--第一原理分子動力学法による構造サンプリングと非平衡ダイナミクス--


    文部科学省, Grant-in-Aid for Scientific Research, Shinji Tsuneyuki, Research grant, Co-investigator

  • イノベーション基盤シミュレーションソフトウエアの研究開発「量子機能解析ソルバー・ナノデバイスシミュレータの研究開発」


    文部科学省次世代IT基盤構築のための研究開発, 文部科学省次世代IT基盤構築のための研究開発, Research grant

  • シリコンナノエレクトロニクスの新展開 --ポストスケーリング ナノテクノロジー--


    Grant-in-Aid for Scientific Research, Research grant

  • 次世代量子シミュレータ・量子デザイン手法の開発


    Grant-in-Aid for Scientific Research, Research grant

  • バンド計算技術指導


    キヤノン株, 指定寄付, Research grant

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Courses Taught 【 Display / hide











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Courses Previously Taught 【 Display / hide

  • 物理学A

    Keio University, 2014, Spring Semester, General education subject, Seminar, Within own faculty

  • 計算物理学実習

    Keio University, 2014, Autumn Semester, Major subject, Seminar, Within own faculty

  • 計算物理学特論

    Keio University, 2014, Autumn Semester, Other, Lecture, Within own faculty

  • 物性物理学第二

    Keio University, 2014, Spring Semester, Major subject, Lecture, Within own faculty

  • 物理学B

    Keio University, 2014, Spring Semester, General education subject, Lecture, Within own faculty


Memberships in Academic Societies 【 Display / hide

  • Physical Society of Japan

  • 応用物理学会


Committee Experiences 【 Display / hide

  • 2010.05

    領域運営委員(領域10), 日本物理学会

  • 2006.11

    領域9世話人, 日本物理学会

  • 2002.11

    新著紹介小委員会, 日本物理学会

  • 1999.05

    領域4世話人, 日本物理学会