Representative Publications: 代表的な論文・出版物

Organic／Nanoscale Systems　（有機・ナノスケール系）

• Electronic structures of bio organic systems: 生体有機系の電子構造
  ●M. Oda, T. Nakayama, "Energy-level alignment, ionization, and stability of bio-amino acids at amino-acid/Si junctions", Jpn. J. Appl. Phys. {\bf 47} 3712-3718 (2008).
  ●M. Oda, T. Nakayama, "Charge Injection from Si Substrate into Amino Acids", Jpn. J. Appl. Phys., 45, 8939-8942 (2006).
  ●M.Oda, T.Nakayama, "Electronic-state control of amino acids on semiconductor surfaces", Appl. Surf. Science 244, 627-630 (2005).　　　

• Nano-contact cross-dimensional interfaces; qutntum friction and transient current:
  ナノコンタクト系の量子摩擦と過渡電流
  ●Y.Tomita, T.Nakayama, H.Ishii, "Transient current behavior through molecular bridge systems; effects of intra-molecule current on quantum relaxation and oscillation", e-J. Surf. Sci. Nanotech. 7, 606-616 (2009).
  ●H.Ishii, Y.Tomita, Y.Shigeno, T.Nakayama, "Relaxation Process of Transient Current through Nanoscale Systems; Density Matrix Calculations", e-J. Surf. Sci. Nanotech., {\bf 6} 213-221 (2008).
  ●Y. Shigeno, T. Nakayama, "Current-induced quantum friction of nano-linked molecular vibration", J. Phys. Conf.Ser., 89, 012023-1-5 (2007).
  ●H. Ishii, Y. Tomita, T. Nakayama, "Relaxation processes of transient current in nano-contact system: effects of electrode", phys. stat. sol. (c)4, 481-484 (2007).

• Qutntum　transport and exciton optics: ナノスケール系の量子伝導・励起子
  ●H. Ishii, T. Nakayama, "Quantum electron transport in kagome-lattice-chain systems with electric fields", Phys. Rev. B73, 235311 1-11 (2006).
  ●H.Ishii, T.Nakayama, ``Symmetry breaking and electron transport in Kagome-chain systems", e-Journal of Surface Science and Nanotechnology 3, pp. 399-404 (2005).
  ●H.Ishii, T.Nakayama, ``Exciton and Quantum Transport in Kagome Bond-network System", Prc. Int. Symp. Super-Functionality Organic Devices, IPAP Conference Proceeding Series 6 (IPAP), pp.91-94 (2005).
  ●H.Ishii, T.Nakayama, J.Inoue, "Flat-band exciton in two-dimensional Kagome quantum wire systems", Phys. Rev. B 69, 085325 1-7(2004) (selected in issue 9, 2004, Virtual Journal of Nanoscale Science & Technology).
  ●J.Inoue, H.Ishii, T.Nakayama, ``Nonlinear optical response from Kagome quantum dot array", J.Luminescence 102-103, 226-231(2003).
  ●H. Ishii, T. Nakayama*, J. Inoue:Flat-band excitonic states of Kagome lattice in quantum wires on semiconductor surface, Surf. Sci. 514, 206-210 (2002) (cond-mat/0110360).

Interface/Surface Physics　（表面・界面の物理）

• New theory of Scottky barriers: ショットキーバリアの新理論
  ●T. Nakayama, S. Sotome, S. Shinji, "Stability and Schottky barrier of silicides: First-principles study", Microelectronics Engineering, in press (2009).
  ●Y.Takei, T.Nakayama, "First-principles Study of Schottky-Barrier Behavior at Metal/InN Interfaces", Jpn.J.Appl.Phys. in press (2009).
  ●白石賢二, 中山隆史,「金属／絶縁体界面の統一理論」, 表面科学, 29巻, p.92-98 (2008).
  ●中山隆史, 白石賢二, "金属／絶縁体界面の物理：ショットキーバリアと原子混晶化", 表面科学, 28巻, p.28-33, (2007).
  ●T.Nakayama, K. Shiraishi, S. Miyazaki, Y. Akasaka, K. Torii, P. Ahmet, K. Ohmori, N. Umezawa, H. Watanabe, T. Chikyow, Y. Nara, H. Iwai, and K. Yamada, "Physics of Metal/High-k Interfaces" (invited paper), ECS transactions, 3(3), 129-140 (2006).

• Stability of interface (interface mixing): 界面の安定性(界面混晶化)
  ●T. Nakayama, S. Shinji, S. Sotome, "Why and How Atom Intermixing Proceeds at Metal/Si Interfaces; Silicide Formation vs. Random Mixing", ECS Trans, Vol.16, No.10, p.787-795 (2008).
  ●T. Nakayama, S. Itaya, D. Murayama, "Nano-scale view of atom intermixing at metal/semiconductor interfaces", J. Phys. Conf. Ser., 38, 216-219 (2006).
  ●Misao Murayama, Takashi Nakayama*, Akiko Natori: "Au-Si Boinding on Si(111) Surfaces", Jpn.J. Appl. Phys., 40, 6976-6979(2001).
  ●Misao Murayama, Takashi Nakayama*, Akiko Natori: "Electronic structures of √3×√3-Au/Si(111) surface", Surf. Sci., 493, 626-632(2001).
  ●M. Murayama, T. Nakayama*, A. Natori: "Electronic Structures and the Charge Transfer of Au Overlayer on Si(111) Surfaces", Appl. Surf. Sci., 159/160, 45-49(2000).

• Band offset at semiconductor interfaces: 半導体界面のバンドオフセット
  ●中山隆史: 「第一原理計算による半導体ヘテロ構造の物質設計(その現状と限界)」, 応用物理, 64, 110-118(1995).
  ●Takashi Nakayama: "Band Offsets: the Charge Transfer Effect", Physica, B191, 16-22(1993) (invited paper).
• Heterocrystalline interfaces: 異結晶形界面
  ●Misao Murayama and Takashi Nakayama*: "Chemical Trend of Band Offsets at Wurtzite/Zinc-blende Heterocrystalline Semiconductor Interfaces", Phys. Rev., B49, 4710-4724(1994).
  ●Misao Murayama, Takashi Nakayama*: "Band Offsets at Wurtzite/Zinc-blende Interfaces and Their Applications", Jpn. J. Appl. Phys., Suppl. 33, 743-745(1993)
  ●M.Murayama, T.Nakayama*: "Electronic Structures of Hetero-crystalline Semiconductor Superlattices", J. Phys. Soc. Jpn., 61, 2419-2433(1993).
  ●M. Murayama and T. Nakayama: "Electronic Structures of Heterocrystalline Semiconductor Superlattices", Appl. Surf. Sci., 60, 710-715(1992)
  ●M. Murayama and T. Nakayama*: "Electronic Structures and Band Offsets of Hetero-crystalline Superlattices", Superlattices and Microstructures, 12. 215-218(1992).
• Heterovalent interfaces and their growth: 異族界面とその形成過程
  ●T. Nakayama, ``Monte Carlo Theoretical Study of Defect Generation at Heterovalent ZnSe/GaAs Epitaxial Interfaces (invited paper)", Defect and Diffusion Forum, 210/212, 103-111(2002).
  ●T.Nakayama*, R.Kobayashi, K.Sano, M.Murayama: "Defect Formation in Heterovalent ZnSe/GaAs Epitaxy: Theoretical Study", phys. stat. sol., b229, 311-315(2002)
  ●T. Nakayama*, K. Sano: "Defect Formation in Heterovalent ZnSe/GaAs Epitaxy", J. Cryst. Growth, 227/228, 665-669(2001).
  ●K. Sano, T. Nakayama*: "Monte Carlo Simulation of ZnSe/GaAs Heterovalent Epitaxy", Jpn.J. Appl. Phys., 39, 4289-4291(2000).
  ●T. Nakayama: "Electronic Structures of Heterovalent (001) Semiconductor Superlattices: GaP/ZnS and GaAs/ZnSe", J. Phys. Soc. Jpn., 61, 2458-2468(1992).
  ●K. Oda and T. Nakayama*: "Effects of Interface Atomic Configurations on Electronic Structures of Semiconductor Superlattices", Jpn. J. Appl. Phys., 31, 2359-2368(1992).
• Strained interfaces: 歪み界面
  ●Takashi Nakayama: "Effect of Mg-mixing on Band Offsets in ZnCdSSe Superlattices, Jpn.J.Appl. Phys., 33, L211-L214(1994).
  ●Takashi Nakayama: "Band Offsets and Electronic Structures of (ZnCdHg)(SSeTe) Strained Superlattices, Solid State Electronics, 30, 1077-1080(1994).
  ●Takashi Nakayama*, Misao Murayama: "Electronic Structure of Strained Superlattices", Jpn.J. Appl. Phys., Suppl. 32, 89-92(1993).
  ●Takahi Nakayama: "Electronic Structures and Band Offsets of II-VI Strained Superlattices", Jpn. J. Appl. Phys., Suppl. 32, 725-727(1993).
  ●T. Nakayama: "Electronic Structures of Zinc-compound Heterovalent Superlattices", Superlattices and Microstructures, 12, 211-213(1992).
  ●Takashi Nakayama: "Valence Band Offset and Electronic Structures of Zinc-compound Strained Superlattices", J.Phys. Soc. Jpn., 61, 2434-2441(1992).
  ●T.Nakayama: "Electronic Structure of Ultrathin Layered ZnSe/ZnS Superlattice", J. Phys. Soc. Jpn., 59, 1029-1038(1990).
• Electronic and optical properties of superlattices: 超格子の電子構造と光学的性質
  ●M.Ishikawa, T.Nakayama, "First-principles study of band-gap reduction in GaN/GaSb superlattices", Microelectronics J, 40, 824-826 (2009).
  ●M. Ishikawa and T. Nakayama, "First-principles Study on Atom Order and Stability of GaInS3(CdS)m Natural Superlattices, phys. stat. sol. (b) 242 (6), 1179-1182 (2005).
  ●T. Nakayama*, M. Murayama: "Electronic Structures of Hexagonal ZnO/GaN Interfaces", J.Cryst. Growth, 214-215, 299-303(2000).
  ●Y. Kobayashi, T. Nakayama*, H. Kamimura: "Multi-Quantum-Well Effects on Electronic Structures and Optical Properties of GaP/AlP Superlattice", J.Phys. Soc. Jpn., 65, 3599-3603(1996).
  ●G. Shibata, T. Nakayama*, H. Kamimura: "Electronic Structures and Optical Properties of (GaP)_n/(AlP)_n Short-Period Superlattices with n=1 to 6", Jpn. J. Appl. Phys., 33, 6121-6128(1994).
  ●H. Kamimura and T. Nakayama*: "Electronic Structures and Properties of Ultrathin-Layered Semiconductor Superlattices", Comm. Cond. Matt., 13, 143-165(1987).
  ●T. Nakayama* and H. Kamimura: "Band Structure of Semiconductor Superlattices wit Ultrathin Layered (GaAs)_n/(AlAs)_n with n=1,2,3,4", J. Phys. Soc. Jpn., 54, 4726-4734(1985).

• Adsorption, desorption, and diffusion on crystal-growth surfaces:　結晶成長表面での吸着・脱離・拡散
  ●S.Kajita, T.Minato, H.S.Kato, M.Kawai, T.Nakayama, "First-principles calculations of hydrogen diffusion on rutile TiO2(110) surfaces", J. Chem. Phys. 127, 104709-1-5 (2007).
  ●T. Nakayama, Y. Takei, "Surface strain and hexagonal/cubic polymorphism in InGaN epitaxy: first-principles study", phys. stat. sol. (c)4, 299-302 (2007).
  ●T. Nakayama and J. Mikami, "Ultrathin metal layers to convert surface polarity of nitride semiconductors", phys. stat. sol. (b) 242, 1209-1213 (2005).
  ●S. Sakurai and T. Nakayama*: "Electronic Structures and Etching Processes of Chlorinated Si(111) Surfaces", Jpn. J. Appl. Phys., 41, 2171-2175(2002).
  ●S. Sakurai, T. Nakayama*: "Adsorption, diffusion and desorption of Cl atoms on Si(111) surfaces", J. Cryst. Growth, 237-239, 212-216(2002).
  ●S.Sakurai, T.Nakayama*: "Cl adsorption process on Si(111) surfaces", Surf. Sci., 439, 143-147(2001).

• Genaration, annihilation, and electronic structures of macroscopic defects:
  巨視的欠陥の発生・消滅と電子構造
  ●Y. Takei, T. Nakayama, "Electron carrier generation at edge dislocations in InN films; First-principles study", J. Cryst. Growth, in press (2009).
  ●R. Kobayashi, T. Nakayama, "Atomic and electronic structures of stair-rod dislocations in Si and GaAs", Jpn. J. Appl. Phys. {\bf 47} 4417-4421 (2008).
  ●R. Kobayashi and T. Nakayama, "Thermal annihilation process of stacking-fault tetrahedron defect in Si-film epitaxy", Thin Solid Films, 508, 29-32 (2006).
  ●T.Nakayama and R. Kobayashi, Electronic structures of natural quantum-dot system; Si stacking-fault tetrahedron, phys.stat.sol. (c) 2 (2005) 3125-3128.
  ●R.Kobayashi and T.Nakayama, "First-principles calculation of electronic structures of stacking-fault tetrahedra in epitaxialized Si films", Journal of Crystal Growth, 278, 500-504 (2005)
  ●R.Kobayashi, T.Nakayama, "Theoretical study on generation and atomic structures of stacking-fault tetrahedra in Si film growth", Thin Solid Films, 464-465, 90-94 (2004).

• Vacancy order semiconductors: 秩序空孔半導体
  ●M.Ishikawa, T.Nakayama, ``First-principles Study on Optical Properties of CaGa2S4", phys.stat.sol.(c) 1, No.4, 823-826(2004).
  ●M.Ishikawa, T.Nakayama, ``Doping into one-dimensional dangling-bond bands of natural quantum-wire-like Ga2Se3 semiconductors", Physica E, 17, 185-186(2003).
  ●M.Ishikawa, T.Nakayama*: "Doping Properties of Ordered-Vacancy Ga_2Se_3 Compounds. A Theoretical Study", phys. stat. sol., b229, 301-304(2002).
  ●M.Ishikawa, T.Nakayama*: "Vacancy-Order-Induced Optical Anisotropy in □_1-II_1-III_2-VI_4 Compounds", phys. stat. sol., b229, 297-300(2002).
  ●M. Ishikawa, T. Nakayama*: "Vacancy ordering/disordering and electronic structures of II_1III_2VI_4 compounds", J.Cryst. Growth, 214-215, 452-456(2000).
  ●M. Ishikawa, T. Nakayama*: "Stacking and Optical Properties of Layered In_2Se_3", Jpn.J. Appl. Phys., 37, L1125-L1127(1998).
  ●M. Ishikawa, T. Nakayama*: "Theoretical Investigation of Geometry and Electronic Structure of Layered In_2Se_3", Jpn.J. Appl. Phys., 36, L1576-L1579(1997).
  ●M. Ishikawa, T. Nakayama*: "Electronic Structures of Vacancy-plane-superstructured Ga_2Te_3 and Ga_2Se_3", J.Phys. Low Dimensional Structures, 11, 95-102(1997).
  ●T. Nakayama*, M. Ishikawa: "Bonding and Optical Anisotropy of Vacancy-ordered Ga_2Se_3", J.Phys. Soc. Jpn., 66, 3887-3892(1997).

• Bulk semiconductors and oxides: サッカーボール半導体と酸化物の電子構造
  ●S. Gunji, H. Kamimura, T. Nakayama*: "Electronic Structures of Newly Predicted Intercalation Compounds Lithium Intercalated alpha-Boron", J. Phys. Soc. Jpn., 62, 2408-2418(1993).
  ●K.Shiraishi, A. Oshiyama, T. Nakayama*, N. Shima and H. Kamimura: "Spin-Polarized Electronic Structure of La_2CuO_4", Solid State Commun., 66, 629-632(1988).
  ●A. Oshiyama, K. Shiraishi, T. Nakayama*, N. Shima and H. Kamimura: "Band Structures and Antiferromagnetism of (La_{1-x}Sr_{x})_2CuO_4", Physica, C153, 1235-1236(1988).
  ●K. Shiraishi, A. Oshiyama, N. Shima, T. Nakayama* and H. Kamimura: "Spin-Polarized Band Structures of La_{2-x}Sr_xCuO_4", JJAP series, 1, 263-265(1988).

Theoretical Condensed-matter Optics　（光物性理論）

• Optical response of surfaces and interfaces: 表面界面光学応答
  ●中山隆史, 「反射率差分光による表面/界面の評価と制御 --Si酸化・InAsぬれ層の最近のトピック--」, 表面科学, p.779-785(2003) 24巻.
  ●中山隆史、村山美佐緒、安田哲二：「反射率差分光は何を見ているのか？ --表面・界面構造を理解するための実験と理論--」,固体物理, p.201〜211(2003)38巻.
  ●T. Kita, O. Wada, T. Nakayama, M.Murayama, ``Optical reflectance study of the wetting layers in (In,Ga)As self-assembled quantum dot growth on GaAs(001)", Phys. Rev. B66, 195312 1-6(2002).
  ●T. Nakayama* and M. Murayama: "Atom-scale optical determination of Si-oxide layer thickness during layer-by-layer oxidation: Theoretical study", Appl. Phys. Lett., 77, 4286-4288(2000).
  ●村山美佐緒, 中山隆史*:「光を使った表面・界面の観測(反射率差分光の物理)」, 応用物理, 69, 1210-1214(2000).
  ●T. Nakayama*, M. Murayama: "Optical Response Spectra Calculation of Wide-gap ZnSe Surfaces", Jpn.J. Appl. Phys., 39, 4523-4524(2000).
  ●T. Nakayama*, M. Murayama: "Chemical Trend of Reflectance Difference Spectra of Anion-rich Compound Semiconductor Surfaces", Appl. Surf. Sci., 159/160, 260-264(2000).
  ●T. Nakayama*, M. Murayama: "Tight-binding-calculation Method and Physical Origins of Reflectance Difference Spectra of Semiconductor Surfaces", Jpn.J. Appl. Phys., 38, 3497-3503(1999).
  ●M.Murayama, K.Shiraishi, T.Nakayama*: "Reflectance Difference Spectra Calculations of GaAs (001) As- and Ga-rich Reconstruction Surface Structures", Jpn.J. Appl. Phys., 37, 4109-4114(1998).
  ●Misao Murayama, Takashi Nakayama*: "Effect of the Surface-Atomic Positions on RDS Spectra of [001]-GaAs β2 Structure", Jpn.J. Appl. Phys., 36, L268-L271(1997).
  ●Takashi Nakayama: "Reflectance Difference Spectra of Semiconductor Surfaces and Interfaces, Phys. Stat. Sol., b202, 741-749(1997).

• Nonlinear optical response spectra, Raman spectra, and photonic bands:
  非線形光学応答スペクトル、ラマン分光、フォトニックバンド
  ●K. Ohmura, N. Aoki, T. Nakayama*: "Raman Spectra Calculation of Ordered-Vacancy Ga2Se3 Compounds; Origin of Anisotropy", J. Phys. Soc. Jpn., 69, 3860-3863(2000).
  ●H. Nishizawa, T. Nakayama*: "Magneto-Optic Anisotropy Effect on Photonic Band Structure", J.Phys. Soc. Jpn., 66, 613-617(1997).
  ●Misao Murayama, Takashi Nakayama*: "Symmetry-induced Anisotropy of Two-Photon Absorption Spectra in Zinc-blende Semiconductors", Phys. Rev., B55, 9628-9636(1997).
  ●Takashi Nakayama, "Electronic and Optical Properties of Alkali Halides KBr/RbCl Superlattices", J.Phys. Soc. Jpn., 65, 2188-2193(1996).
  ●Misao Murayama and Takashi Nakayama*: "Two-photon-absorption Spectra Originating from Higher-energy Transitions", Phys. Rev., B49, 5737-5740(1994).

Developments of New First-principle Quantum Calculations （第一原理量子計算法の開発）

• Electronic structures of charged systems: 電荷を帯びた系の電子構造
  ●S. Kajita, T. Nakayama, M. Kawai, "Ab-initio Calculation Method of Electronic Structures of Charged Surfaces using Repeated Slab and Density-Variable Charge Sheets", J. Phys. Soc. Jpn, 76, 044701-1-6 (2007).
  ●S.Kajita, T.Nakayama, J.Yamauchi, "Density functional calculation of work function using charged slab systems", J. Physics, Conf.Ser., 29, 120-123 (2006).
• Nonlinear optical spectra; Two photon absorption spectra: ２光子吸収スペクトル計算（非線形光学応答）
  ●Misao Murayama, Takashi Nakayama*: "Ab initio Calculation of Two-photon-absorption Spectra in Semiconductors, Phys. Rev., B52, 4986-4997(1995).