計算物性工学研究室Computational materials physics and engineering

English

研究業績

研究論⽂：学術雑誌掲載論⽂

  1. Kaori Seino and A. Oshiyama, “Microscopic mechanism of adatom diffusion on stepped SiC surfaces revealed by first-principles calculations”, Appl. Surf. Sci. 561, 149927 (2021).
  2. Kaori Seino and A. Oshiyama, ”Microscopic identification of surface steps of SiC by the density-functional calculations”, Mater. Sci. Forum 1004, 145 (2020).
  3. Kaori Seino and A. Oshiyama, ”Density functional calculations for structures and energetics of atomic steps and their implication for surface morphology on Si-face SiC polar surfaces”, Phys. Rev. B 101, 195307 (2020).
  4. Kaori Seino and A. Oshiyama, ”Energetics of the surface step and its morphology on the 3C-SiC(111) surface clarified by the density-functional theory”, Appl. Phys. Exp. 13, 015506 (2020).
  5. Kaori Seino, S. Sanna and W. G. Schmidt, ”Temperature stabilizes rough Au/Ge(001) surface reconstructions”, Surf. Sci. 667, 101 (2018).
  6. Kaori Seino and F. Bechstedt, ”Coverage-dependent geometries of nanowires on Ge(001)- Au surfaces: Modification of trenches”, J. Phys: Cond. Matter 28, 284005 (2016).
  7. Kaori Seino and F. Bechstedt, ”Atomic configurations of Au-induced nanowires on Ge(001) stabilized by higher Au coverages”, Phys. Rev. B 93, 125406 (2016).
  8. F. Hötzel, Kaori Seino, S. Chandola, E. Speiser, N. Esser, F. Bechstedt, and A. Pucci, ”Metal-to-insulator transition in Au chains on Si(111)-5×2-Au by band filling: Infrared plasmonic signal and ab initio band structure calculation”, J. Phys. Chem. Lett. 6, 3615 (2015).
  9. F. Hötzel, Kaori Seino, C. Huck, O. Skibbe, F. Bechstedt, and A. Pucci, ”Metallic properties of the Si(111)-5×2-Au surface from infrared plasmon polaritons and ab initio theory”, Nano Lett. 15, 4155 (2015).
  10. Kaori Seino and F. Bechstedt, ”First-principles calculations of energetics and electronic structure for reconstructed Si(111)-(5×n)-Au surfaces”, Phys. Rev. B 90, 165407 (2014).
  11. Kaori Seino, F. Bechstedt, and P. Kroll, ”Tunneling of electrons between Si nanocrystals embedded in a SiO2 matrix”, Phys. Rev. B 86, 075312 (2012).
  12. Kaori Seino, F. Bechstedt, and P. Kroll, ”Influence of separation of Si nanocrystals embedded in a SiO2 matrix on electronic and optical properties”, Mater. Sci. Eng. B 177, 1098 (2012).
  13. Kaori Seino and F. Bechstedt, ”Effective density of states and carrier masses for Si/SiO2 superlattices from first principles”, Semicond. Sci. Tech. 26, 014024 (2011).
  14. Kaori Seino, F. Bechstedt, and P. Kroll, ”Band alignment at non-planar Si/SiO2 interface”, Phys. Rev. B 82, 085320 (2010).
  15. T. Kirchartz, Kaori Seino, J.-M. Wagner, U. Rau, and F. Bechstedt, ”Efficiency limits of Si/SiO2 quantum well solar cells from first-principles calculations”, J. Appl. Phys. 105, 104511 (2009).
  16. Kaori Seino, F. Bechstedt, and P. Kroll, ”Influence of SiO2 matrix on electronic and optical properties of Si nanocrystals”, Nanotechnology 20, 135702 (2009).
  17. Kaori Seino, J.-M. Wagner, and F. Bechstedt, ”Ab initio calculation of optical absorption and reflectivity of Si(001)/SiO2 superlattices with varying interfaces”, Appl. Surf. Sci. 255, 787 (2008).
  18. J.-M. Wagner, Kaori Seino, F. Bechstedt, A. Dymiati, J. Mayer, R. Rölver, M. Först, B. Berghoff, B. Spangenberg, and H. Kurz, ”Electronic band gap of Si/SiO2 quantum wells: Comparison of ab initio calculations and photoluminescence measurements”, J. Vac. Sci. Technol. A 25, 1500 (2007).
  19. S. Wippermann, W. G. Schmidt, A. Calzolari, M. Buongiorno Nardelli, A.A. Stekolnikov, Kaori Seino, and F. Bechstedt, ”Quantum conductance of In nanowires on Si(111) from first principles calculations”, Surf. Sci. 601, 4045 (2007).
  20. Kaori Seino, J.-M. Wagner, and F. Bechstedt, ”Quasiparticle effect on electron confinement in Si/SiO2 quantum-well structures”, Appl. Phys. Lett. 90, 253109 (2007).
  21. A. A. Stekolnikov, Kaori Seino, F. Bechstedt, S. Wippermann, W. G. Schmidt, A. Calzolari, and M. B. Nardelli, ”Hexagon versus trimer formation in In nanowires on Si(111): Energetics and quantum conductance”, Phys. Rev. Lett. 98, 026105 (2007).
  22. W. G. Schmidt, Kaori Seino, M. Preuss, A. Hermann, F. Ortmann, and F. Bechstedt, ”Organic molecule adsorption on solid surfaces: chemical bonding, mutual polarization and dispersion interaction”, Appl. Phys. A 85, 387 (2006).
  23. W. G. Schmidt and Kaori Seino, ”Si(001) c(4×2)-p(2×2) surface phase transitions induced by electric fields and doping”, Curr. Appl. Phys. 6, 331 (2006).
  24. Kaori Seino, W. G. Schmidt, and A. Ohtake, ”Ga-rich GaAs(001) surface from ab initio calculations: Atomic structure of the (4×6) and (6×6) reconstructions”, Phys. Rev. B 73, 035317 (2006).
  25. F. Bechstedt, Kaori Seino, P. H. Hahn, and W. G. Schmidt, ”Quasiparticle bands and optical spectra of highly ionic crystals: AlN and NaCl”, Phys. Rev. B 72, 245114 (2005).
  26. P. H. Hahn, Kaori Seino, W. G. Schmidt, J. Furthmüller, and F. Bechstedt, ”Quasiparticle and excitonic effects in the optical spectra of diamond, SiC, Si, GaP, GaAs, InP, and AlN”, phys. stat. sol. (b) 242, 2720 (2005).
  27. Kaori Seino and W. G. Schmidt, ”Conformation-selective adsorption of 2,3-butanediol on Si(001)”, Surf. Sci. 585, 191 (2005).
  28. P. H. Hahn, W. G. Schmidt, Kaori Seino, M. Preuss, F. Bechstedt, and J. Bernholc, ”Optical absorption of water: Coulomb effects versus hydrogen bonding”, Phys. Rev. Lett. 94, 037404 (2005).
  29. A. Ohtake, P. Kocán, Kaori Seino, W. G. Schmidt, and N. Koguchi, ”Ga-Rich limit of surface reconstructions on GaAs(001): Atomic structure of the (4×6) phase”, Phys. Rev. Lett. 93, 266101 (2004).
  30. Kaori Seino and W. G. Schmidt, ”H2O on Si(001): surface optical anisotropy from first principles calculations”, Surf. Sci. 571, 157 (2004).
  31. W. G. Schmidt, F. Fuchs, A. Hermann, Kaori Seino, F. Bechstedt, R. Paßmann, M.Wahl, M. Gensch, K. Hinrichs, N. Esser, S. Wang, W. Lu, and J. Bernholc, ”Oxidation and organic-molecule-induced changes of the Si surface optical anisotropy: ab initio predictions”, J. Phys.: Cond. Matter 16, S4323 (2004).
  32. M. Preuss, W. G. Schmidt, Kaori Seino, and F. Bechstedt: ”Methylchloride adsorbed on Si(001): an ab initio study”, Appl. Surf. Sci. 234, 155 (2004).
  33. Kaori Seino, W. G. Schmidt, and F. Bechstedt,”Energetics of Si(001) surface exposed to electric fields and charge injection”, Phys. Rev. Lett. 93, 036101 (2004).
  34. Kaori Seino, W. G. Schmidt, and F. Bechstedt, ”Organic modification of surface electronic properties: A first-principles study of uracil on Si(001)”, Phys. Rev. B 69, 245309 (2004).
  35. W. G. Schmidt, Kaori Seino, P. H. Hahn, F. Bechstedt, W. Lu, S. Wang, and J. Bernholc, ”Calculation of surface optical properties: From qualitative understanding to quantitative predictions”, Thin Solid Films 455/456, 764 (2004).
  36. M. Preuss, W. G. Schmidt, Kaori Seino, J. Furthmüller, and F. Bechstedt, ”Ground and excited-state properties of DNA base molecules from plane-wave calculations using ultrasoft pseudopotentials”, J. Comp. Chem. 25, 112 (2004).
  37. Kaori Seino and W. G. Schmidt, ”Reflectance anisotropy of uracil covered Si(001) surfaces: Ab initio predictions”, Surf. Sci. 548, 183 (2004).
  38. W. G. Schmidt and Kaori Seino, ”Pyrrole (C4H4NH) and polypyrrole functionalized silicon surfaces calculated from first principles”, Surf. Rev. Lett. 10, 221 (2003).
  39. Kaori Seino, W. G. Schmidt, J. Furthmüller, and F. Bechstedt, ”Chemisorption of pyrrole (C4H4NH) on Si(001) calculated from first-principles”, Surf. Sci. 532-535, 988 (2003).
  40. Kaori Seino, W. G. Schmidt, M. Preuß, and F. Bechstedt, ”Uracil adsorbed on Si(001): Structure and energetics”, J. Phys. Chem. B 107, 5031 (2003).
  41. Kaori Seino, W. G. Schmidt, J. Furthmüller, and F. Bechstedt, ”Chemisorption of pyrrole and polypyrrole on Si(001)”, Phys. Rev. B 66, 235323 (2002).
  42. Kaori Seino, W. G. Schmidt, F. Bechstedt, and J. Bernholc, ”Structure and energetics of Ga-rich GaAs(001) surfaces”, Surf. Sci. 507-510, 406 (2002).
  43. Kaori Seino, A. Ishii, and T. Aisaka, ”Theoretical investigation of migration of group Vadatoms on GaAs(001) surface”, J. Cryst. Growth 237-239, 121 (2002).
  44. A. Ishii, Kaori Seino, and T. Aisaka, ”Role of As2 molecules on Ga-terminated GaAs(001) surfaces during the MBE growth”, J. Cryst. Growth 236, 511 (2002).
  45. Kaori Seino and A. Ishii, ”Theoretical study on the nucleation of Ag on Ge(001) surface”, Surf. Sci. 493, 420 (2001).
  46. Kaori Seino and A. Ishii, ”Surface structure of low-coverage Ag on Ge(001) surface by firstprinciple calculations”, Surf. Sci. 467, 177 (2000).
  47. Kaori Seino, A. Ishii, and T. Kawamura, ”First-principle calculation of migration processes of As during growth on GaAs(001)”, Jpn. J. Appl. Phys. 39, 4285 (2000).
  48. Kaori Seino, A. Ishii, and T. Aisaka, ”Migration process on Ga-terminated GaAs(001) surface during molecular beam epitaxial growth”, Prog. Theor. Phys. Suppl. 138, 164 (2000).
  49. Kaori Seino, A. Ishii, and T. Aisaka, ”Anisotropic migration of As adatom on GaAs(100) surface using first-principle calculation”, Surf. Sci. 438, 43 (1999).

研究論⽂：国際会議講演論⽂等

  1. W. G. Schmidt, S. Blankenburg, S. Wippermann, A. Hermann, P. H. Hahn, M. Preuß, Kaori Seino, and F. Bechstedt, ”Anomalous water optical absorption: Large-scale first principles simulations”, in High Performance Computing in Science and Engineering ʼ06, Stuttgart 2006, edited by W. E. Nagel, W. Jäger, and M. Resch, (Springer-Verlag, Berlin, 2006) p.49.
  2. M. Preuß, Kaori Seino, and W. G. Schmidt, ”DNA base properties from first principles plane-wave calculations”, in High Performance Computing in Science and Engineering ʼ04, Stuttgart 2004, edited by E. Krause, W. Jäger, and M. Resch, (Springer-Verlag, Berlin), p.349 (2004).
  3. W. G. Schmidt, Kaori Seino, M. Preuß, P. H. Hahn, and F. Bechstedt, ”Silicon surfaces functionalized with organic molecules: Uracil adsorption as a prototypical example”, in Proceedings of the 2004 Symposium of the John von Neumann Institute for Computing, Jülich, 2004, edited by D. Wolf, G. Münster, and M. Kremer, (John von Neumann-Institut für Computing, Jülich) p.205 (2004).
  4. W. G. Schmidt, P. H. Hahn, Kaori Seino, M. Preuß, and F. Bechstedt, ”Gas-phase epitaxy grown InP(001) surfaces from real-space finite-difference calculations”, in High Performance Computing in Science and Engineering ʼ03, Stuttgart 2003, edited by E.Krause, W. Jäger, and M. Resch, (Springer-Verlag, Berlin), p.155 (2004).
  5. A. Ishii, Kaori Seino, and T. Aisaka, ”Mechanism of migration and dissociation for As2 molecule on GaAs(001) surfaces during the MBE growth: A computational study”, in Proceedings of the 25th International Conference on the Physics of Semiconductors, Osaka, 2000, edited by N. Miura and T. Ando (Springer, Berlin), pp.319-320 (2001).
  6. A. Ishii, Kaori Seino, and T. Kawamura, ”The dynamics of As atom on GaAs(001) surface during the epitaxial growth using the first-principle and the kinetic Monte Carlo calculations”, in Proceedings of the 6th International Symposium on Advanced Physical Fields (APF-6), pp.238-243 (2000).
  7. Kaori Seino and A. Ishii, ”Computational study for the growth of Ag on Ge(001) surface as a typical case of large lattice mismatch”, in Proceedings of the 6th International Symposium on Advanced Physical Fields (APF-6), pp.233-237 (2000).
  8. Kaori Seino and A. Ishii, ”Surface structure of low-coverage Ag on Ge(001) surface using first-principle calculations”, in Proceedings of the 3rd Japan-Korea Joint Workshop on First-Principles Electronic Structure Calculations (JK2000), pp.249-252 (2000).
  9. Kaori Seino and A. Ishii, ”Silver-induced reconstruction of Ge(001) using first-principle calculation”, Riken REVIEW 29, 88 (2000).
  10. Kaori Seino and A. Ishii, ”First-principle study for initial stage of Ag adsorption on Ge(001) surfaces”, Trans. MRS-J, Vol.25, 861 (2000).

図書

  1. 制野 かおり（分筆）:「そうだ！ 海外へ⾏こう−理⼯系留学経験者の⽣の声−」，公益社団法⼈ ⽇本表⾯真空学会 編集, ”⼥性研究者の海外でのライフワークバランス＠ドイツ”（裳華房, 出版準備中）
  2. 制野 かおり（分筆）: 「表⾯・界⾯⼯学⼤系 上巻」, 本多健⼀編集顧問, „第24章 表⾯・界⾯の設計理論” (p.1051-p.1065, フジ・テクノシステム, 2005年)

解説

  1. 制野 かおり, ” SiC表⾯上のステップ構造と吸着原⼦の拡散過程”, 表⾯と真空 66, 239(2023)
  2. 制野 かおり, ”⼥性研究者の海外でのライフワークバランス＠ドイツ”, 表⾯科学 38, 197(2017).
  3. 制野 かおり, ”「留学する?しない?」→ 留学の実態“, UJA Presents 留学のすゝめ！ 第２回 留学のメリット・デメリットを考える, 実験医学６⽉号 (2015).
  4. 制野 かおり, ”国際会議報告： 第26回太陽光発電欧州会議 （26th European PhotovoltaicSolar Energy Conference and Exhibition）“, 界⾯科学技術機構会誌 INTERFACE News Letter 2011, p.33 (2011).
  5. 制野 かおり, ”SiO2中に埋め込まれたSiナノ粒⼦の第⼀原理計算“, 界⾯科学技術機構会誌 INTERFACE News Letter 2011, p.5 (2011).
  6. 制野 かおり, ”ドイツ歳時記１ 〜Herbst（秋）〜“ , 界⾯科学技術機構会誌 INTERFACE News Letter 2010, p.81 (2010).
  7. 制野 かおり, ”ドイツ太陽光発電事情 〜研究者の視点、住⺠の視点〜“, 界⾯科学技術機構会誌 INTERFACE News Letter 2009, p.72 (2009).
  8. 制野 かおり, ”私の住む街、ワイマールの⾵景から 〜アンナアマリア図書館〜“, 界⾯科学技術機構会誌 INTERFACE News Letter 2008, p.65 (2008).
  9. 制野 かおり, ”歴史とテクノロジーのある⾵景“, 界⾯科学技術機構会誌 INTERFACE News Letter 2007, p.60 (2007).
  10. 制野 かおり, ⽯井 晃, ”GaAs(100)表⾯上の原⼦の拡散過程の第⼀原理計算”, 表⾯科学 22, 742 (2001).
  11. 制野 かおり, ⽯井 晃, “第⼀原理計算によるGe(001)表⾯Ag原⼦吸着構造の解析とSTMシミュレーション“, 表⾯科学 22, 510 (2001).
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