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PHASE System Paper List



  • Lijun Wang, Zhengxu Li, Yinan Jiang, Takaomi Itoi, Hiroyuki Yoshida and Yun Lu, Nonstoichiometric TiO2-x obtained via spark plasma sintering: thermoelectric properties and first-principles calculations,Journal of Materials Science 57, 15213–15223 (2022); DOI: 10.1007/s10853-022-07555-4
  • Takayoshi Fujimura, Takahiro Yamasaki, Keisuke Manabe, Hiroyoshi Momida, and Tamio Oguchi, Structural stability and optical properties of Ni complex defects in diamond, DIAMOND AND RELATED MATERIALS 128, 109280 (2022); https://doi.org/10.1016/j.diamond.2022.109280
  • K. Shirai, K. Watanabe and H. Momida, First-principles study of the specific heat of glass at the glass transition with a case study on glycerol, JOURNAL OF PHYSICS-CONDENSED MATTER 34, 375902 (2022); DOI: 10.1088/1361-648X/ac7e12
  • Yoshiyuki Yamashita, Jun Nara, Efi Dwi Indari, Takahiro Yamasaki, Takahisa Ohno, and Ryu Hasunuma, Experimental and Theoretical Studies on Atomic Structures of the Interface States at SiO2/4H-SiC(0001) Interface, Journal of Applied Physics 131, 215303 (2022); https://doi.org/10.1063/5.0093267
  • Akihiro Ohtake, Xu Yang, and Jun Nara, Structure and morphology of 2H-MoTe2 monolayer on GaAs(111)B grown by molecular-beam epitaxy, npj 2D materials and applications 6, 35 (2022); https://doi.org/10.1038/s41699-022-00310-y
  • Keisuke Sagisaka, Jun Nara, Jill K. Wenderott, Ryo Kadowaki, Akane Maruta, Tadashi Abukawa, and Daisuke Fujita, Strong suppression of graphene growth by sulfur superstructure on a nickel substrate, Phys. Rev. Materials 6, 034007 (2022); https://doi.org/10.1103/PhysRevMaterials.6.034007
  • M. Y. H. Widianto and M. Saito, Analysis of band structures of phosphorene and bismuthene based on the double group theory, JAPANESE JOURNAL OF APPLIED PHYSICS 61, 035503 (2022); https://doi.org/10.35848/1347-4065/ac4c4e
  • Katsunori Tagami, Jun Nara, Takahisa Ohno, and Mamoru Usami, “First-principles study of absolute XPS binding energy with PAW planewave pseudopotential method: application to tungsten disulfides”, Jpn. J. Appl. Phys. 61, 022003 (2022); https://doi.org/10.35848/1347-4065/ac4464


  • Nao Kadowaki, Masato Oda, and Jun Nara, Theoretical study on adsorption state of chemisorbed oxygen molecule on partially oxidized Si(001) surface, Jpn. J. Appl. Phys. 60, 125501 (2021); https://doi.org/10.35848/1347-4065/ac24d9
  • Yoshio Miura and Keisuke Masuda, First-principles calculations on the spin anomalous Hall effect of ferromagnetic alloys, Phys. Rev. Materials 5, L101402 (2021); https://doi.org/10.1103/PhysRevMaterials.5.L101402
  • Salsabila Amanda Putri, Yuki Yamaguchi, Thomas Aquino Ariasoca, Muhammad Yusuf Hakim Widianto, Katsunori Tagami, and Mineo Saito, Electronic band structures of group-IV two-dimensional materials: Spin-orbit coupling and group theoretical analysis, Surface Science 714, 121917 (2021); https://doi.org/10.1016/j.susc.2021.121917
  • Hiroyuki Kageshima, Shengnan Wang, and Hiroki Hibino, Theoretical study on role of edge termination for growth direction selectivity in chemical vapor deposition of hBN/graphene heterostructure on Cu surface, APPLIED PHYSICS EXPRESS 14, 085502 (2021); DOI: 10.35848/1882-0786/ac0ece
  • Yuxin Wu, Kazuyuki Iwase, Takashi Harada, Shuji Nakanishi, and Kazuhide Kamiya, Sn Atoms on Cu Nanoparticles for Suppressing Competitive H-2 Evolution in CO2 Electrolysis, ACS APPLIED NANO MATERIALS  4, 4994-5003 (2021); DOI: 10.1021/acsanm.1c00514
  • Keitaro Ohashi, Kazuyuki Iwase, Takashi Harada, Shuji Nakanishi, and Kazuhide Kamiya, Rational Design of Electrocatalysts Comprising Single-Atom-Modified Covalent Organic Frameworks for the N-2 Reduction Reaction: A First-Principles Study, JOURNAL OF PHYSICAL CHEMISTRY C 125, 10983-10990 (2021); DOI: 10.1021/acs.jpcc.1c02832
  • M. Y. H. Widianto, A. Zaharo, N. A. P. Namari and M. Saito, Electronic structures of puckered bilayer group-V two-dimensional materials: group theoretical analysis, Jpn. J. App. Phys. 60, 061001 (2021); DOI: 10.35848/1347-4065/ac0004
  • Kazuyuki Iwase, Kathrin Ebner, Justus S. Diercks, Viktoriia A. Saveleva, Seçil Ünsal, Frank Krumeich, Takashi Harada, Itaru Honma, Shuji Nakanishi, and Kazuhide Kamiya, Thomas J. Schmidt, and Juan Herranz, Effect of Cobalt Speciation and the Graphitization of the Carbon Matrix on the CO2 Electroreduction Activity of Co/N-Doped Carbon Materials, ACS Appl. Mater. Interfaces 13, 15122–15131 (2021); https://doi.org/10.1021/acsami.0c21920
  • Kohei Yata and Hiroyuki Kageshima, First-principles study of strain effect on oxygen vacancy in silicon oxide, JAPANESE JOURNAL OF APPLIED PHYSICS 60, 035504 (2021); DOI: 10.35848/1347-4065/abe342
  • Takayoshi Fujimura and Koun Shirai, Revisiting the stable structure of the Cu4 complex in silicon, JAPANESE JOURNAL OF APPLIED PHYSICS 60, 021001 (2021); https://doi.org/10.35848/1347-4065/abd495


  • Muhammad Yusuf Hakim Widianto, Hana Pratiwi Kadarisman, Amran Mahfudh Yatmeidhy and Mineo Saito, Spin-polarized cation monovacancies in wurtzite structure semiconductors: first-principles study, Jpn J. App. Phys. 59, 071001 (2020); DOI: 10.35848/1347-4065/ab9654
  • Aflah Zaharo, Acep Purqon, Toto Winata and Mineo Saito, Electronic structure of puckered group IV–VI two-dimensional monolayer materials, Jpn. J. App. Phys. 59, 071006 (2020); DOI: 10.35848/1347-4065/ab984c
  • Hirokazu Fujiwara, Yuta Sato, Nobuyoshi Saito, Tomomasa Ueda, and Keiji Ikeda, Surrounding Gate Vertical-Channel FET With a Gate Length of 40 nm Using BEOL-Compatible High-Thermal-Tolerance In-Al-Zn Oxide Channel, IEEE TRANSACTIONS ON ELECTRON DEVICES 67, 5329-5335 (2020); https://doi.org/10.1109/TED.2020.3021996
  • Ya Xu, Huixin Jin, Jianxin Zhang, and Yoshitaka Matsushita, Carbon deposition-resistant Ni3Sn nanoparticles with highly stable catalytic activity for methanol decomposition, Applied Catalysis A: General, Volume 608, 117872 (2020); https://doi.org/10.1016/j.apcata.2020.117872
  • Hiroyoshi Momida and Takahisa Ohno, Bistability and metastability of oxygen vacancies in amorphous Al2O3: A possible origin of resistance switching mechanism, APPLIED PHYSICS LETTERS 117, 103504 (2020); https://aip.scitation.org/doi/10.1063/5.0021627
  • Junichi Inamoto, Yoshiaki Matsuo, Maeda Katsumi, Satoshi Uchida, Masashi Ishikawa, Takuya Masuyama, Kaoru Tsukamoto, and Yuta Sato, Effect of hydrogen-gas treatment on the local structure of graphene-like graphite, Carbon 163, 162-168 (2020); https://doi.org/10.1016/j.carbon.2020.03.016
  • Nobuyuki Ohtsuka, Masato Oda, Takashi Eshita, Ichiro Tanaka, and Chihiro Itoh, Investigation of GaAs and AlAs atomic-layer epitaxial growth mechanism based on experimental results and first-principles total energy calculation, JAPANESE JOURNAL OF APPLIED PHYSICS 59, SGGK16 (2020); https://doi.org/10.35848/1347-4065/ab6e07
  • Ryota Furuki, Masato Oda, and Yuzo Shinozuka, Study on the initial growth mechanism of (ZnO)(1-x)(InN)(x) using first-principles calculation, JAPANESE JOURNAL OF APPLIED PHYSICS 59, SGGK11 (2020);  https://doi.org/10.7567/1347-4065/ab658e
  • Hiroki Sakakima,  So Takamoto,  Asuka Hatano, and  Satoshi Izumi, Temperature-dependent stacking fault energies of 4H-SiC: A first-principles study, Journal of Applied Physics 127, 125703 (2020); https://doi.org/10.1063/1.5141029
  • Shunsuke Sakuragi, Hiroyuki Kageshima, and Tetsuya Sato, Switching of magnetism via modifying phase shift of quantum-well states by tailoring the interface electronic structure, Phys. Rev. B 101, 014410 (2020); https://doi.org/10.1103/PhysRevB.101.014410
  • T. Hamada, M. Sugimasa, Y. Satsu, and T. Ohno, First-principles density functional+U pseudopotential study on the electronic structure of layered perovskite LaSr3O10,  Journal of Physics: Condensed Matter, vol.32, 065503 (2020) 


  • M. N. Manaf, S. Minami, F. Ishii, and M. Saito, First-principles calculation of anomalous muonium in silicon: origin of the negative Fermi contact interaction constant, Jpn. J. App. Phys., 58, 081008 (2019); DOI: 10.7567/1347-4065/ab2f9a 
  • N. N. A. Putri, and M. Saito, Electronic band structures of group-V two-dimensional materials, Jpn. J. App. Phys., 58, 061003 (2019); DOI: 10.7567/1347-4065/ab19a1
  • Xiangyue Meng, Jianbo Lin, Xiao Liu, Xin He, Yong Wang, Takeshi Noda, Tianhao Wu, Xudong Yang, and Liyuan Han, Highly Stable and Efficient FASnI3-Based Perovskite Solar Cells by Introducing Hydrogen Bonding, ADVANCED MATERIALS 31, 1903721 (2019); DOI: 10.1002/adma.201903721
  • Ya Xu, Huixin Jin, Toshiyuki Hirano, Yoshitaka Matsushita and Jianxin Zhang, Characterization of Ni3Sn intermetallic nanoparticles fabricated by thermal plasma process and catalytic properties for methanol decomposition, Science and Technology of Advanced Materials, vol. 20, 622-631 (2019); DOI: 10.1080/14686996.2019.1622447
  • Tomoyuki Hamada and Takahisa Ohno, A New Constraint DFT technique for self-consistent determination of U values, J. Phys. Cond. Mat. 31, 065501 (2019); https://doi.org/10.1063/1.5028273
  • Takahiro Yamasaki, Akiyoshi Kuroda, Toshihiro Kato, Jun Nara, Junichiro Koga, Tsuyoshi Uda, Kazuo Minami, and Takahisa Ohno, Multi-axis Decomposition of Density Functional Program for Strong Scaling up to 82,944 Nodes on the K Computer: Compactly Folded 3D-FFT Communicators in the 6D Torus Network, Computer Physics Communications 244, 264 (2019); https://doi.org/10.1016/j.cpc.2019.04.008

  • Nobuo Tajima, Jun Nara, Takahiro Yamasaki, Taku Ozawa, Hiroya Nitta, Kosuke Ohata, and Takahisa Ohno, Interface of Hydrated Perfluorosulfonic Acid Electrolyte and Platinum Catalyst: Construction of a Dissipative Particle Dynamics Simulation Model, J. Electrochem. Soc. 166(9): B3156-B3162 (2019); doi:10.1149/2.0201909jes
  • Sota Hida, Takumi Morita, Takahiro Yamasaki, Jun Nara, Takahisa Ohno, and Kentaro Kinoshita, Repeatable and reproducible formation/rupture of oxygen vacancy filaments in the vicinity of a polycrystalline HfO2 surface, AIP Advances 9, 035309 (2019)
  • Y. Kagoyama, M. Okamoto, T. Yamasaki, N. Tajima, J. Nara, T. Ohno, H. Yano, S. Harada, and T. Umeda, Anomalous carbon clusters in 4H-SiC/SiO2 interfaces, Journal of Applied Physics 125, 065302 (2019)


  • M. Y. H. Widianto, Computational Study of Electronic Structure Rare-Earth Doped Semiconductor III-V: GGA Approximation, J. Phys.: Conf. Ser., 1175, 012090 (2018); DOI: 10.1088/1742-6596/1175/1/012090
  • Kotaro Takeyasu and Michio Okada, Adsorption geometry of methyl chloride weakly interacting with Ag(111), J. Phys. Commun. 2, 075017 (2018)
  • So Takamoto, Takahiro Yamasaki, Takahisa Ohno, Chioko kaneta, Asuka Hatano, and Satoshi Izumi, Elucidation of the Atomic-Scale Mechanism of the Anisotropic Oxidation Rate of 4H-SiC Between the (0001) Si-Face and (000-1) C-Face by Using a New Si-O-C Interatomic Potential, J. Applied Physics 123, 185303 (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) 


  • M. Widianto and A. Purqon, Electronic Properties of Rare-Earth Doped α-GaN, J. Phys.: Conf. Ser., 877, 012027 (2017); DOI:10.1088/1742-6596/877/1/012027
  • 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); DOI: 10.1088/1742-6596/791/1/012037 
  • 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)


  • Sholihun, F. Ishii, and M. Saito, First-Principles Calculations of Multivacancies in Germanium, Jpn. J. Appl. Phys., 55, 011301(1)-(5), (2016); DOI: 10.7567/JJAP.55.011301
  • 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)


  •  Sholihun, M. Saito, T. Ohno, and T. Yamasaki, Density-Functional-Theory-Based Calculations of Formation Energy and Concentration of the Silicon Monovacancy, Jpn. J. Appl. Phys., 54, 041301(1)-(4), (2015); DOI: 10.7567/JJAP.54.041301
  • 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)


  • J. Lin, T. Yamasaki, and M. Saito, Spin Polarized Positron Lifetimes in Ferromagnetic Metals: First-principles Study, Jpn. J. Appl. Phys., 53, 53002(1)-(4), (2014); DOI: 10.7567/JJAP.53.053002
  • 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) 


  • M. S. Alam, F. Muttaqien, A. Setiadi and M. Saito, First-Principles Calculations of Hydrogen Monomers and Dimers Adsorbed in Graphene and Carbon Nanotubes, J. Phys. Soc. Jpn., 82, 044702(1)-(7), (2013); DOI: 10.7566/JPSJ.82.044702
  • A. Setiadi, M. S. Alam, F. Muttaqien, and M. Saito, Hydrogen Adsorption in Capped Armchair Edge (5, 5) Carbon Nanotubes, Jpn. J. Appl. Phys., 52, 12105 (1)-(4), (2013); DOI: 10.7567/JJAP.52.125105
  • 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)


  • L. Jianbo, N. Kazunori and M. Saito, First-Principles Calculations of Adatom-Vacancy Pairs on the Graphene, Jpn. J. Appl. Phys. 51, 125101(1)-(3), (2012); DOI: 10.1143/JJAP.50.080213
  • Masato Oda, Stable structure of di-amino-terphenyl molecule on Si(001) surfaces, Phys. Status Solidi, C 9, 1443 (2012)


  • N. S. Nurainun, J. Lin, M. S. Alam, K. Nishida, and M. Saito, First-Principles Calculations of Hydrogen and Hydrogen-Vacancy Pairs in Graphene, Trans. Mat. Res. Soc. Jpn., 36, 619-621 (2011); DOI: 10.1143/JPSJ.79.074605
  • M. S. Alam, J. Lin, and M. Saito, First-Principles Calculation of the Interlayer Distance of the Two-Layer Graphene, Jpn. J. Appl. Phys., 50 , 0802133(1)-(3), (2011); DOI: 10.1143/JJAP.50.080213
  • 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)


  • Y. Uramoto, and M. Saito, Stability and Dynamical Process of Graphene Adatom and its Dimer, J. Phys. Soc. Jpn., 79, 074605(1-0746054(2010); DOI:10.1143/JPSJ.79.074605
  • Yutaka Imamura, Asuka Takahashi, Takeshi Okada, Takahisa Ohno, and Hiromi Nakai, Extension of energy density analysis to periodic-boundary-condition calculations with plane-wave basis functions, Phys. Rev. B 81, 115136 (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, and T. Ohno, Computational study of the dielectric properties of [La,Sc]2O3 solid solutions, Journal of Applied Physics, 107, 074104 (2010)


  • 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)


  • T. Hashi, Y. Uramoto, and M. Saito, First-Principles Study on the Graphene Adatom and Its Aggregation, Jpn. J. Appl. Phys., 47, 6623-6626 (2008); DOI: 10.1143/JJAP.47.6623

  • A. Nakamoto, M. Saito, T. Yamasaki, M. Okamoto, T. Hamada, and T. Ohno, Two-Component Density Functional Calculations of Positron Lifetimes for Band-Gap Crystals, Jpn. J. Appl. Phys., 47, 2213-2216 (2008); DOI: 10.1143/JJAP.47.2213

  • Y. Uramoto and M. Saito, First-Principles Study on the Graphene Adatom and its Dimer, e-J. Surf. Sci. Nanotech. 6, 269 -271 (2008); DOI: 10.1380/ejssnt.2008.269
  • 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)


  • M. Saito, Y. Takemori, T. Hashi, T. Nagao, and S. Yaginuma, Comparative Study of Atomic and Electronic Structures of P and Bi Nanofilms, Jpn. J. Appl. Phys., 46, 8824-7828 (2007); DOI: 10.1143/JJAP.46.7824
  • M. Saito, K. Yamashita, and T. Oda, Magic Numbers of Graphene Multivacancies, Jpn. J. Appl. Phys., 46, L1185-L1187 (2007); DOI: 10.1143/JJAP.46.L1185
  • 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)


  • K. Yamashita, M. Saito, and T. Oda, Atomic Geometry and Stability of Mono-, Di-, and Trivacancies in Graphene, Jpn. J. Appl. Phys., 45, 6534-6536 (2006); DOI: 10.1143/JJAP.45.6534

  • 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)


  • 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)


  • 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).