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PHASE System Paper List

 

2018

  • Hiroki Sakakima, So Takamoto, Yoichi Murakami, Asuka Hatano, Akihiro Goryu, Kenji Hirohata and Satoshi Izumi, Development of a method to evaluate the stress distribution in 4H-SiC power devices, Japanese Journal of Applied Physics 57, 106602 (2018)
  • Tomoaki Kaneko, Nobuo Tajima, Takahiro Yamasaki, Jun Nara, Tatsuo Schimizu, Koichi Kato, and Takahisa Ohno, First-principles modeling of defect-free abrupt SiC/SiO2 interfaces on a- and m-face 4H-SiC, Applied Physics Express 11, 101304 (2018)
  • Shunsuke Sakuragi, Hiroo Tajiri, Hiroyuki Kageshima, and Tetsuya Sato, Spontaneous distortion via the appearance of ferromagnetism in Pd ultrathin films: Observation of an inverse mechanism for the Stoner criterion, Phys. Rev. B 97, 214421 (2018)
  • Hiroki Kawai, Yasushi Nakasaki, Takahisa Kanemura, and Takamitsu Ishihara, Density-functional study on the dopant-segregation mechanism: Chemical potential dependence of dopant-defect complex at Si/SiO2 interface, Journal of Applied Physics 123, 161425 (2018)
  • Y. Ban, K. Komatsu, S. Sakuragi, T. Taniyama, H. Kageshima, and T. Sato, Charge in magnetization of ferromagnetic Pd(001) ultrathin films induced by strain of BaTiO3, Appl. Phys. Lett. 112, 142409 (2018)
  • Tomoaki Kaneko and Riichiro Saito, Origin of band bending at domain boundaries of MoS2: First-principles study, Japanese Journal of Applied Physics 57, 04FP09 (2018)
  • Tomoaki Kaneko, and Takahisa Ohno, Electron scattering in graphene by defects in underlying h-BN layer: First-principles transport calculations, Journal of Applied Physics 123, 124304 (2018)
  • So Takamoto, Takahiro Yamasaki, Jun Nara, Takahisa Ohno, Chioko kaneta, Asuka Hatano, and Satoshi Izumi, Atomistic Mechanism of Graphene Growth on a SiC Substrate: Large-Scale Molecular Dynamics Simulations Based on a New Charge-Transfer Bond-Order Type Potential, Physical Review B 97, 125411-1-8 (2018)
  • Nobuo Tajima, Tomoaki Kaneko, Takahiro Yamasaki, Jun Nara, Tatsuo Schimizu, Koichi Kato, Takahisa Ohno. First-principles study on C=C defects near SiC/SiO2 interface: Defect passivation by double-bond saturation. JAPANESE JOURNAL OF APPLIED PHYSICS. 57, 04FR09-1 (2018) 
  • Tomoaki Kaneko, Nobuo Tajima, Takahiro Yamasaki, Jun Nara, Tatsuo Schimizu, Koichi Kato, Takahisa Ohno. Hybrid density functional analysis of distribution of carbon-related defect levels at 4H-SiC(0001)/SiO2 interface. APPLIED PHYSICS EXPRESS. 11, 011302-1  (2018) 

2017

  • Shohei Ogawa, Koichi Kato, Naoki Nagatsuka, Shohei Ogura, and Katsuyuki Fukutani, √2×√2R45◦ reconstruction and electron doping at the SrO-terminated SrTiO3(001) surface, PHYSICAL REVIEW B 96, 085303 (2017)
  • S. Urasaki and H. Kageshima, Theoretical study of multiatomic vacancies in single-layer hexagonal boron nitride, Jpn. J. Appl. Phys. 56, 025201 (2017)
  • Susumu Minami, Itaru Sugita, Ryosuke Tomita, Hiroyuki Oshima, and Mineo Saito, Group-theoretical analysis of two-dimensional hexagonal materials, Japanese Journal of Applied Physics 56, 105102 (2017)
  • Itaru Sugita and Mineo Saito, Spin-polarized first-principles calculation of momentum densities of Fe, Journal of Physics: Conf. Series 791, 012037 (2017) 
  • Takeshi Tsujio, Masato Oda, and Yuzo Shinozuka, First-principles calculation of electron-phonon coupling at a Ga vacancy in GaN, Japanese Journal of Applied Physics 56, 091001 (2017)
  • Masato Oda, Yukina Kuroda, Ayaka Kishi, and Yuzo Shiozuka, Electronic structure calculation of Si1-xSnx compound alloy using interacting quasi-band theory, Phys. Status Solidi, B 254, 1600519 (2017)
  • K. Tagami, J, Koga, Y. Nohara, and M. Usami, Origin of enhanced piezoelectric constants of MgNbAlN studied by first-principles calculations, Jpn. J. Appl. Phys. 56, 058004 (2017)
  • Tomoaki Kaneko, Nobuo Tajima, Takahiro Yamasaki, Takahisa Ohno. First-Principles Analysis on π-bonded Chain Structure on Several Polytypes of SiC Surfaces: Importance of Stacking Sequence on Energetics and Electronic Structures. JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN. 86, 094708-1 (2017)
  • Tomoaki Kaneko and Riichiro Saito, First-principles study on interlayer state in alkali and alkaline earth metal atoms intercalated bilayer graphene, Surface Science, 665, 1-9 (2017)
  • Tomoaki Kaneko, Mikoto Koshino, and Riichiro Saito, Quantum interference on electron scattering in graphene by carbon impurities in underlying h-BN, PHYSICAL REVIEW B 95, 125421 (2017)

2016

  • Takahiro Mizukoshi and Masato Oda, First-principle study of initial oxidation process of Ge(100) surfaces, Japanese Journal of Applied Physics, 55, 08PE03 (2016)
  • Y. Irokawa and M. Usami, First-principles calculations of semiconducting TiMgN2, Jpn. J. Appl. Phys. 55, 098001 (2016)
  • So Takamoto, Tomohisa Kumagai, Takahiro Yamasaki, Takahisa Ohno, Chioko Kaneta, Asuka Hatano, and Satoshi Izumi, Charge-transfer interatomic potential for investigation of the thermal-oxidation growth process of silicon, Journal of Applied Physics 120, 165109 (2016)
  • Takahiro Yamasaki, Nobuo Tajima, Tomoaki Kaneko, Nobutaka Nishikawa, Jun Nara, Tatsuo Schimizu, Koichi Kato, Takahisa Ohno. 4H-SiC Surface Structures and Oxidation Mechanism Revealed by Using First-Principles and Classical Molecular Dynamics Simulations. MATERIALS SCIENCE FORUM 858, 429-432 (2016)
  • Emi Kano, Ayako Hashimoto, Tomoaki Kaneko, Nobuo Tajima, Takahisa Ohno, Masaki Takeguchi. Interactions between C and Cu atoms in single-layer graphene: direct observation and modelling. NANOSCALE. 8, 529 (2016)
  • Tomoaki Kaneko, Nobuo Tajima, Takahisa Ohno. First Principles Study on Bottom-up Fabrication Process of Atomically Precise Graphene Nanoribbons. JAPANESE JOURNAL OF APPLIED PHYSICS. 55, 06GF05-1 (2016)
  • Youky Ono, Jun Nara, Takahisa Ohno. Structural Stability and Electronic Structures of a Curved Graphene Sheet on Stepped SiC(0001) Surface. JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN. 85, 034707-1 (2016)
  • Nobuo Tajima, Tomoaki Kaneko, Jun Nara, Takahisa Ohno. A first principles study on the CVD graphene growth on copper surfaces: A carbon atom incorporation to graphene edges. SURFACE SCIENCE. 653, 123 (2016) 
  • Tomoaki Kaneko, Takahisa Ohno. First-principles study of electronic structures of graphene on Y2O3. JAPANESE JOURNAL OF APPLIED PHYSICS. 55, 06GF07-1 (2016) 
  • Tomoaki Kaneko, Takahisa Ohno. First-principles study of graphene under c-HfO2(111) layers: Electronic structures and transport properties. APPLIED PHYSICS LETTERS. 109, 083105-1 (2016) 
  • Takumi Moriyama, Takahiro Yamasaki, Takahisa Ohno, Satoru Kishida, Kentaro Kinoshita. Formation Mechanism of Conducting Path in Resistive Random Access Memory by First Principles Calculation Using Practical Model Based on Experimental Results. MRS ADVANCES. 1, 3367 (2016) 
  • Takahiro Yamasaki, Koichi Kato, Tsuyoshi Uda, Takenori Yamamoto, Takahisa Ohno. First-principles theory of Si(110)-(16 × 2) surface reconstruction for unveiling origin of pentagonal STM images. APPLIED PHYSICS EXPRESS. 9, 035501-1 (2016)
  • Tomoaki Kaneko, Takahiro Yamasaki, Nobuo Tajima, Takahisa Ohno. First principles study on reconstruction of 4H-SiC(0001) and (000-1). SURFACE SCIENCE. 647, 45 (2016)

2015

  • Sholihun, Mineo Saito, Takahisa Ohno, Takahiro Yamasaki. Density-functional-theory-based calculations of formation energy and concentration of the silicon monovacancy. JAPANESE JOURNAL OF APPLIED PHYSICS. 54, 041301-1 (2015) 
  • Y. Irokawa and M. Usami, First-Principles Studies of Hydrogen Adsorption at Pd-SiO2 Interfaces, Sensors 15, 14757 (2015)
  • Yoshio Nakahara, Minako Higashi, Ryoto Funayama, Yasuo Horii, Hideji Osuga, Hidefumi Sakamoto, Masato Oda, Shinpei Kado, and Keiichi Kimura, Evaluation of Stretching Properties of [7]Thiaheterohelicene Framework Called “Molecular Spring” Using AFM Force Measurements and Electrostatic State Calculations, Bull. Chem. Soc. Jpn. 88, 544 (2015)
  • Tomoyuki Hamada, Takahisa Ohno, Sadamichi Maekawa. First-principles study of electronic and magnetic structures of CoFeB|Ta and CoFe|TaB heterostructures. MOLECULAR PHYSICS. 113, 314 (2015)

2014

  • Satofumi Yabushita, Masato Oda, and Yuzo Shinozuka, Electronic States of a Lipid Membrane Reinforced with Siloxane Bond, e-J. Surf. Sci. Nanotech. 12, 112 (2014)
  • Nobuo Tajima, Tomoaki Kaneko, Jun Nara, Takahisa Ohno. Carbon atom reactions in the initial stage of CVD graphene growth on copper: a first principles study. JAPANESE JOURNAL OF APPLIED PHYSICS. 53, 05FD08-1 (2014) 

2013

  • Hajime Kobayashi, Norihito Kobayashi, Shizuka Hosoi, Naoki Koshitani, Daisuke Murakami, Raku Shirasawa, Yoshihiro Kudo, Daisuke Hobara, Yuichi Tokita, and Masao Itabashi, Hopping and band mobilities of pentacene, rubrene, and 2,7-dioctyl[1]benzothieno[3,2-b][1]benzothiophene (C8-BTBT) from first principle calculations, The Journal of Chemical Physics 139, 014707 (2013)
  • Masato Oda, Optical Ionization of a Phenylalanine on C(111) surfaces, Trans. Mat. Res. Soc. Japan 38, 381 (2013)
  • Noritake Koike, Masato Oda, and Yuzo Shinozuka, Origin of Electronic Transport of Lithium Phtahlocyanine Iodine Crystal, AIP Conference Proceedings 1566, 183 (2013)
  • Youky Ono, Takahisa Ohno. Contribution analysis of the van der Waals term on electronic structures of carbon related systems. APPLIED SURFACE SCIENCE. 267, 173 (2013) 
  • Tomoyuki Hamada, Takahisa Ohno, Sadamich Maekawa. Implementation of the DFT plus U method and constrained DFT calculations for U and J within a pseudopotential formalism: Application to FeO and LaVO3. JOURNAL OF THE KOREAN PHYSICAL SOCIETY. 62, 2155 (2013) 
  • Yusuke Asari, Jun Nara, and Takahisa Ohno, First-principles study of Chlorine atom diffusion on Si(111)-5x5 reconstructed surfaces, Applied Surface Science, 267, 70 (2013)

2012

  • Masato Oda, Stable structure of di-amino-terphenyl molecule on Si(001) surfaces, Phys. Status Solidi, C 9, 1443 (2012)

2011

  • Yusuke Asari, Jun Nara, and Takahisa Ohno, Diffusion mechanism of fluorine atom adsorbed on Si(111) reconstructed surface in low coverage regime, Surface Science, 605, 225 (2011)
  • H. Momida, S. Nigo, G. Kido, T. Ohno, Effect of vacancy-type oxygen deficiency on electronic structure in amorphous alumina, Applied Physics Letters, 98, 042102 (2011)

2010

  • M. Yoshitake, I. Karas, J. Houfek, S. Madeswaran, W. Song, and V. Matolín, Position of segregated Al atoms and the work function: Experimental low energy electron diffraction intensity analysis and first-principles calculation of the (√3×√3)R30◦ superlattice phase on the (111) surface of a Cu–9 at. %Al alloy, J. Vac. Sci. Technol. A 28, 152 (2010)
  • T. Yamamoto, T. Uda, T. Yamasaki, and T. Ohno, Hydration effect on the optical property of a DNA fiber: first-principles and molecular dynamics studies, Phys. Chem. Chem. Phys., 12, 9300 (2010)
  • H. Momida, E. Cockayne, N. Umezawa, T. Ohno, Computational study of the dielectric properties of [La,Sc]2O3 solid solutions, Journal of Applied Physics, 107, 074104 (2010)

2009

  • Eiichi Okuno, Toshio Sakakibara, Shoichi Onda, Makoto Itoh, and Tsuyoshi Uda, Ab initio theoretical study of an oxygen vacancy defect at the 4H-SiC(0001)/SiO2 interface, Phys. Rev. B 79, 113302 (2009)
  • Eiichi Okuno , Toshio Sakakibara, Shoichi Onda, Makoto Itoh, and Tsuyoshi Uda, Effect of Hydrogenation on the Dangling-Bond Free 4H-SiC(11-20)/SiO2 Interface Studied by Ab Initio Calculations, Applied Physics Express 2, 085503 (2009).
  • Eiichi Okuno , Takeshi Endo, Toshio Sakakibara, Shoichi Onda, Makoto Itoh, and Tsuyoshi Uda, Ab Initio Calculations of SiO2/SiC Interfaces and High Channel Mobility MOSFET with (11-20) Face, Materials Science Forum, Vols. 615-617, pp 793-796 (2009).
  • T. Yamamoto, T. Uda, T. Yamasaki and T. Ohno, First-principles supercell calculations for simulating a shallow donor state in Si, Phys. Lett. A, 373, 3989 (2009)
  • T. Yamamoto, S. Ohnishi, Y. Chen and S. Iwata, Effective Interatomic Potentials Based on The First-Principles Material Database, Data Science Journal, 8,  62 (2009)

2008

  • Eiichi Okuno , Toshio Sakakibara, Shoichi Onda, Makoto Itoh, and Tsuyoshi Uda, First Principles Theoretical Study of 4H-SiC/SiO2 Interfacial Electronic States on (0001), (000-1), and (11-20), Applied Physics Express 1, 061401 (2008).
  • Y. Fujikawa, S. Kuwano, K. S. Nakayama, T. Nagao, T. Sadowski, R. Z. Bahktizin, T. Sakurai, Y. Asari, J, Nara, and T. Ohno, Fluorine diffusion assisted by diffusing silicon on the Si(111)-(7x7) surface, Journal of Chemical Physics, 129, 234710 (2008)
  • Akihiro Ohtake, Jun Nara, Tetsuji Yasuda, Noriyuki Miyata, Ge-induced (1x2) surface reconstruction on GaAs(001): A precursor to As segregation, Phys. Rev. B, 77, 195309 (2008)
  • N. Takahashi, Y. Nakamura, J. Nara, Y. Tateyama, T. Uda, T. Ohno, Theoretical study of the initial oxidation processes on the Si(001) surface, Surface Science 602, 768–777 (2008)
  • W. T. Geng, Masato Oda, Jun Nara, Hisashi Kondo and Takahisa Ohno, Electron Transport in a pai-Stacking Molecular Chain, J. Phys. Chem. B 112, 2795-2800 (2008)

2007

  • T. Yamamoto, J. Koga, M. Usami, T. Uda, H. Momida, T. Yamasaki and T. Ohno, Very Large-Scale First-principles Simulation on Earth Simulator: Application to the multi-valley splitting of the 1s ground state of As donor in Si. AIP Conference Proceedings, 893, 215 (2007)
  • T. Ohno, T. Yamamoto, T. Kokubo, A. Azami, Y. Sakaguchi, T. Uda, T. Yamasaki, D. Fukata and J. Koga, First-principles calculations of large-scale semiconductor systems on the earth simulator, Proceedings of the 2007 ACM/IEEE conference on Supercomputing, 57-1-6 (2007)
  • H. Momida, T. Hamada, T. Ohno, First-principles study of dielectric properties of amorphous high-k materials, Japanese Journal of Applied Physics, 46, 3255 (2007)
  • H. Momida, T. Hamada, Y. Takagi, T. Yamamoto, T. Uda, T. Ohno, Dielectric constants of amorphous hafnium aluminates: First-principles study, Phys. Rev. B, 75, 195105 (2007)

2006

  • H. Momida, T. Hamada, T. Yamamoto, T. Uda, N. Umezawa, T. Chikyow, K. Shiraishi, T. Ohno, Effects of nitrogen atom doping on dielectric constants of Hf-based gate oxides, Applied Physics Letters, 88, 112903 (2006)
  • H. Momida, T. Hamada, Y. Takagi, T. Yamamoto, T. Uda, T. Ohno, Theoretical study on dielectric response of amorphous alumina, Phys. Rev. B, 73, 054108 (2006)

2005

  • T. Yamamoto, H. Momida, T. Hamada, T. Uda and T. Ohno, First-principles study of dielectric properties of cerium oxide, Thin Solid Films, 486, 136 (2005)
  • H. Momida, T. Yamamoto, T. Hamada, Y. Takagi, T. Uda, T. Ohno, First-principles study on dielectric response of amorphous Al2O3, Transactions of the Materials Research Society of Japan , 30, 889 (2005)
  • Takahiro Yamasaki, Koichi Kato, and Tsuyoshi Uda,"Mechanisms of Lateral Growth and Defect Generation in the InitialOxidation on the Si(100) Surface",  ISSS-4 (2005)

2003

  • Takahiro Yamasaki, Koichi Kato and Tsuyoshi Uda, Oxidation of the Si(001) Surface: Lateral Growth and Formation of Pb0 Centers, Phys. Rev. Lett. 91, 146102 (2003).