Japanese

Tsuneyuki Research Group


Publications (2002-)

Preprint
  1. Crystal Structure Prediction Supported by Incomplete Experimental Data
    N. Tsujimoto, D. Adachi, R. Akashi, S. Todo, and S. Tsuneyuki, arXiv:1705.08613
     
2017 top
  1. Interference of the Bloch phase in layered materials with stacking shifts
    R. Akashi, Y. Iida, K. Yamamoto, and K. Yoshizawa Phys. Rev. B 95,245401(2017)  

  2. Weak phonon-mediated pairing in BiS2 superconductor from first principles
    C. Morice, R. Akashi, T. Koretsune, S. S. Saxena, and R. Arita Phys. Rev. B 95, 180505 (2017).  

  3. Numerical investigation of triexciton stabilization in diamond with multiple valleys and bands
    H. Katow, J. Usukura, R. Akashi, K. Varga, and S. Tsuneyuki Phys. Rev. B 95, 125205 (2017).  

  4. Anisotropic superconducting gaps in YNi2B2C: A first-principles investigation
    M. Kawamura, R. Akashi, and S. Tsuneyuki Phys. Rev. B 95, 054506 (2017).  

  5. Interplay of Pomeranchuk instability and superconductivity in the two-dimensional repulsive Hubbard model
    M. Kitatani, N. Tsuji, and H. Aoki Phys. Rev. B 95, 075109 (2017).  

  6. Correlated Band Structure of a Transition Metal Oxide ZnO Obtained from a Many-Body Wave Function Theory
    M. Ochi, R. Arita, and S. Tsuneyuki Phys. Rev. Lett. 118, 026402 (2017).  

  7. Efficient method for calculating spatially extended electronic states of large systems with a divide-and-conquer approach
    S. Yamada, F. Shimojo, R. Akashi, and S. Tsuneyuki, Phys. Rev. B 95, 045106 (2017).  
2016 top
  1. First-Principles Study of the Role of Cu in Improving the Coercivity of Nd-Fe-B Permanent Magnets
    Y. Tatetsu, S. Tsuneyuki, and Y. Gohda Phys. Rev. App. 6,064029(2016).  
  2. Perovskite-type oxyhydride with a two-dimensional electron system: First-principles prediction of KTiO2H
    N. Sato and S. Tsuneyuki, Appl. Phys. Lett. 109, 172903 (2016).  

  3. Possible “Magnéli” Phases and Self-Alloying in the Superconducting Sulfur Hydride
    R. Akashi, W. Sano, R. Arita, and S. Tsuneyuki, Phys. Rev. Lett. 117, 075503 (2016). Editor's Suggestion
     
  4. Strong Bilayer Coupling Induced by the Symmetry Breaking in the Monoclinic Phase of BiS2-Based Superconductors
    M. Ochi, R. Akashi, and K. Kuroki, J. Phys. Soc. Jpn., 85, 094705 (2016).
     
  5. Epitaxially stabilized iron thin films via effective strain relief from steps
    T. Miyamachi, S. Nakashima, S. Kim, N. Kawamura, Y. Tatetsu, Y. Gohda, S. Tsuneyuki, and F. Komori Phys. Rev. B 94, 045439 (2016).
     
  6. Magnetic and Fermi Surface Properties of Ferromagnets EuPd2 and EuPt2
    A. Nakamura, H. Akamine, Y. Ashitomi, F. Honda, D. Aoki, T. Takeuchi, K. Matsubayashi, Y. Uwatoko, Y. Tatetsu, T. Maehira, M. Hedo, T. Nakama, and Y. Ōnuki, J. Phys. Soc. Jpn. 85, 084705 (2016).
     
  7. Aromatic hydrocarbon macrocycles for highly efficient organic light-emitting devices with single-layer architectures
    J. Y. Xue, T. Izumi, A. Yoshii, K. Ikemoto, T. Koretsune, R. Akashi, R. Arita, H. Taka, H. Kita, S. Sato, and H. Isobe, Chem. Sci. 7, 896 (2016).
     
  8. Effect of Van Hove singularities on high-Tc superconductivity in H3S
    W. Sano, T. Koretsune, T. Tadano, R. Akashi, and R. Arita, Phys. Rev. B 93, 094525 (2016).
     
  9. Iterative diagonalization of the non-Hermitian transcorrelated Hamiltonian using a plane-wave basis set: Application to sp-electron systems with deep core states
    M. Ochi, Y. Yamamoto, R. Arita, and S. Tsuneyuki, J. Chem. Phys, 144, 104109 (2016).
     
2015 top
  1. Self-consistent phonon calculations of lattice dynamical properties in cubic SrTiO3 with first-principles anharmonic force constants
    T. Tadano and S. Tsuneyuki, Phys. Rev. B 92, 054301 (2015).
     
  2. Two-Dimensional Valley Electrons and Excitons in Noncentrosymmetric 3R−MoS2
    R. Akashi, M. Ochi, S. Bordács, R. Suzuki, Y. Tokura, Y. Iwasa, and R. Arita, Phys. Rev. Applied 4, 014002 (2015).
     
  3. First-principles study of the pressure and crystal-structure dependences of the superconducting transition temperature in compressed sulfur hydrides
    R. Akashi, M. Kawamura, S. Tsuneyuki, Y. Nomura, R. Arita Phys. Rev. B 91, 224513 (2015).
     
  4. Second-order Møller-Plesset perturbation theory for the transcorrelated Hamiltonian applied to solid-state calculations
    M. Ochi and S. Tsuneyuki, Chem. Phys. Lett. 621, 177 (2015). (selected as Editor’s Choice).
     
  5. Impact of Rattlers on Thermal Conductivity of a Thermoelectric Clathrate: A First-Principles Study
    T. Tadano, Y. Gohda, and S. Tsuneyuki, Phys. Rev. Lett. 114, 095501 (2015).
     
  6. Modification of electronic structure and thermoelectric properties of hole-doped tungsten dichalcogenides
    M. Kriener, A. Kikkawa, T. Suzuki, R. Akashi, R. Arita, Y. Tokura, and Y. Taguchi, Phys. Rev. B 91, 075205 (2015).
     
2014 top
  1. Alternating current response of carbon nanotubes with randomly distributed impurities
    D. Hirai, T. Yamamoto, and S. Watanabe, Appl. Phys. Lett. 105, 173106 (2014).
     
  2. Anomalous satellite inductive peaks in alternating current response of defective carbon nanotubes
    D. Hirai, T. Yamamoto, and S. Watanabe, J. Appl. Phys. 115, 174312 (2014).
     
  3. Strain effects on the magnetic anisotropy of Y2Fe14B examined by first-principles calculations
    Z. Torbatian, T. Ozaki, S. Tsuneyuki, and Y. Gohda, Appl. Phys. Lett. 104, 242403 (2014).
     
  4. Optical absorption spectra calculated from a first-principle wave function theory for solids: Transcorrelated method combined with configuration interaction singles
    M. Ochi and S. Tsuneyuki, J. Chem. Theory Comput. 10, 4098 (2014).
     
  5. Direct observation of ferromagnetism in grain boundary phase of Nd-Fe-B sintered magnet using soft x-ray magnetic circular dichroism
    T. Nakamura, A. Yasui, Y. Kotani, T. Fukagawa, T. Nishiuchi, H. Iwai, T. Akiya, T. Ohkubo, Y. Gohda, K. Hono, and S. Hirosawa Appl. Phys. Lett. 105, 202404 (2014).
     
  6. Anharmonic force constants extracted from first-principles molecular dynamics: applications to heat transfer simulations
    T. Tadano, Y. Gohda, and S. Tsuneyuki, J. Phys.: Condens. Matter 26, 225402 (2014).
     
  7. Improved tetrahedron method for the Brillouin-zone integration applicable to response functions
    M. Kawamura, Y. Gohda, and S. Tsuneyuki, Phys. Rev. B 89, 094515 (2014).
     
  8. Optimization of the Jastrow factor using the random-phase approximation and a similarity-transformed Hamiltonian: Application to band-structure calculation for some semiconductors and insulators
    M. Ochi, K. Sodeyama, and S. Tsuneyuki, J. Chem. Phys. 140, 074112 (2014).
     
  9. Diversity of hydrogen configuration and its roles in SrTiO3-δ
    Y. Iwazaki, Y. Gohda, and S. Tsuneyuki, APL Mater. 2, 012103 (2014).
     
2013 top
  1. Optical conductivity of highly mismatched GaP alloys
    Y. Gohda and S. Tsuneyuki, Appl. Phys. Lett. 102, 023901 (2013).
     
  2. Ab initio molecular dynamics study of the Helmholtz layer formed on solid-liquid interfaces and its capacitance
    Y. Ando, Y. Gohda, and S. Tsuneyuki, Chem. Phys. Lett. 556, 29 (2013).
     
  3. Trimer effects in fragment molecular orbital-linear combination of molecular orbitals calculation of one-electron orbitals for biomolecules
    T. Kobori, K. Sodeyama, T. Otsuka, Y. Tateyama, and S. Tsuneyuki, J. Chem. Phys. 139, 094113 (2013).
     
  4. Fermi surface and magnetic properties of antiferromagnet EuBi3
    A. Nakamura, Y. Hiranaka, M. Hedo, T. Nakama, Y. Tatetsu, T. Maehira, Y. Miura, A. Mori, H. Tsutsumi, Y. Hirose, K. Mitamura, K. Sugiyama, M. Hagiwara, F. Honda, T. Takeuchi, Y. Haga, K. Matsubayashi, Y. Uwatoko, Y. Onuki, J. Phys. Soc. Jpn. 82, 124708 (2013).
     
2012 top
  1. Structural phase transition of graphene caused by GaN epitaxy
    Y. Gohda and S. Tsuneyuki, Appl. Phys. Lett. 100, 053111 (2012).
     
  2. Dependence of the Schottky barrier on the work function at metal/SiON/SiC(0001) interfaces identified by first-principles calculations
    Y. Ando, Y. Gohda, and S. Tsuneyuki, Surf. Sci. 606, 1501 (2012).
     
  3. Efficient algorithm of the transcorrelated method for periodic systems
    M. Ochi, K. Sodeyama, R. Sakuma, and S. Tsuneyuki, J. Chem. Phys. 136, 094108 (2012).
     
  4. Doping-induced phase transitions in ferroelectric BaTiO3 from first-principles calculations
    Y. Iwazaki, T. Suzuki, Y. Mizuno, and S. Tsuneyuki, Phys. Rev. B 86, 214103 (2012).
     
2011 top
  1. Two-dimensional intrinsic ferromagnetism at nitride-boride interfaces
    Y. Gohda and S. Tsuneyuki, Phys. Rev. Lett. 106, 047201 (2011).
     
  2. Normal and Inverted Redox Potentials and Structural changes Tuned by Medium Effects in [M2Mo(η5-C5Me5)2(S2C6H4)2(CO)2](M: Co, Rh)
    S. Muratsugu, K. Sodeyama, F. Kitamura, S. Tsukada, M. Tada, S. Tsuneyuki, and H. Nishihara, Chem. Sci. 2, 1960 (2011).
     
2010 top
  1. Negatively charged hydrogen at oxygen-vacancy sites in BaTiO3:Density-functional calculation
    Y. Iwazaki, T. Suzuki, and S. Tsuneyuki, J. Appl. Phys. 108, 083705 (2010).
     
2009 top
  1. Atomic-layer-resolved bandgap structure of an ultrathin oxynitride-silicon film epitaxially grown on 6H-SiC(0001)
    T. Shirasawa, K. Hayashi, H. Yoshida, S. Mizuno, S. Tanaka, T. Muro, Y. Tamenori, Y. Harada, T. Tokushima, Y. Horikawa, E. Kobayashi, T. Kinoshita, S. Shin, T. Takahashi, Y. Ando, K. Akagi, S. Tsuneyuki, and H. Tochihara, Phys. Rev. B. 79, 241301(R) (2009).
     
  2. Two-electron reduction of a Rh-Mo-Rh dithiolato complex to form a triplet ground state associated with a change in CO coordination mode
    S. Muratsugu, K. Sodeyama, F. Kitamura, M. Sugimoto, S. Tsuneyuki, S. Miyashita, T. Kato, and H. Nishihara, J. Am. Chem. Soc. 131, 1388 (2009).
     
  3. Molecular orbital calculation of biomolecules with fragment molecular orbitals
    S. Tsuneyuki, T. Kobori, K. Akagi, K. Sodeyama, K.Terakura, and H. Fukuyama, Chem. Phys. Lett. 476, 104 (2009).
     
  4. Electron Transport Properties and Dielectric Breakdown of Alkyl Monolayers Chemisorbed on a Highly Doped n-Type Si(111) Surface
    M. Furuhashi, A. Omura, Y. Yamashita, K. Mukai, J. Yoshinobu, K.Akagi and S. Tsuneyuki, Jpn. J. Appl. Phys. 48, 055003 (2009).
     
2008 top
  1. Transcorrelated Method: Another Possible Way towards Electronic Structure Calculation of Solids
    S. Tsuneyuki, Prog. Theo. Phys. Suppl. 176, 134 (2008).
     
  2. Sigma-bonding contribution of a strong pi-acceptor molecule: Surface chemical bond of SO2 on Ni(100)
    T. Tokushima, K. Sodeyama, Y. Harada, Y. Takata, M. Nagasono Y. Kitajima, Y. Tamenori, H. Ohashi, S. Tsuneyuki, A. Hiraya, and S. Shin, Phys. Rev. B 78, 085405 (2008).
     
  3. Anomalous phase diagram of feroelectric (Ba,Ca)TiO3 single crystals with giant electromechanical response
    D. Fu, M. Itoh, S. Koshihara, T. Kosugi, and S. Tsuneyuki, Phys. Rev. Lett. 100, 227601 (2008).
     
  4. Optical absorption study by ab initio downfolding approach: Application to GaAs
    K. Nakamura, Y. Yoshimoto, R. Arita, S. Tsuneyuki, and M. Imada Phys. Rev. B 77, 195126 (2008).
     
2007 top
  1. Regioselective Cycloaddition Reaction of Alkene Molecules with the Asymmetric Dimer on Si(100)c(4x2)
    K. Oguchi, M. Nagao, H. Umeyama, T. Katayama, Y. Yamashita. K. Mukai, J. Yoshinobu, K. Akagi, and S. Tsuneyuki, J. Am. Chem. Soc. 129, 1242 (2007).
     
  2. Nanopattern formation on Cu(001) surface coadsorbed with nitrogen and oxygen
    K. Yagyu, K. Nakatsuji, Y. Yoshimoto, S. Tsuneyuki, and K. Komori, Surf. Sci. 601, 4837 (2007).
     
2006 top
  1. Direct observation of site-specific valence electronic structure at the SiO2/Si interface
    Y. Yamashita, S. Yamamoto, K. Mukai, J. Yoshinobu, Y. Harada, T. Tokushima, T. Takeuchi, Y. Tanaka, S. Shin, K. Akagi, and S. Tsuneyuki, Phys. Rev. B 73, 045336 (2006).
     
  2. Formation of dihydride chains on H-terminated Si(100)-2x1 surfaces: Scanning tunneling microscopy and first-principles calculations
    Y. Suwa, M. Fujimori, S. Heike, Y. Terada, Y. Yoshimoto, K. Akagi, O. Sugino, and T. Hashizume, Phys. Rev. B 74, 205308 (2006).
     
  3. Mechanism of oxide deformation during silicon thermal oxidation
    H. Kageshima, M. Uematsu, K. Akagi, S. Tsuneyuki, T. Akiyama, and K. Shiraishi, Physica B 376, 407 (2006).
     
  4. First-principles calculation of effective onsite Coulomb interaction of 3d transition metals: Constrained local density functional approach with maximally localized Wannier function
    K. Nakamura, R. Arita, Y. Yoshimoto, and S. Tsuneyuki, Phys. Rev. B 74, 235113 (2006).
     
  5. Electronic Structure Calculations of Solids with a Similarity-Transformed Hamiltonian
    R. Sakuma and S. Tsuneyuki, J. Phys. Soc. Jpn. 75, 103705 (2006).
     
2005 top
  1. First-principles study of hydrogen bond symmetrization of phase D under high pressure
    J. Tsuchiya, T. Tsuchiya, and S. Tsuneyuki, Am. Mineral. 90, 44 (2005).
     
  2. A Practical Treatment for the Three-body Interactions in the Transcorrelated Variational Monte Carlo Method: Application to Atoms from Lithium to Neon
    N. Umezawa, S. Tsuneyuki, T. Ohno, K. Shiraishi, and T. Chikyow, J. Chem. Phys. 122, 224101 (2005).
     
  3. Effect of through-space electron transfer on infrared spectrum of amorphous selenium
    K. Nakamura and S. Tsuneyuki, J. Chem. Phys. 122, 194503 (2005).
     
2004 top
  1. Ground-state correlation energy for the homogeneous electron gas calculated by the transcorrelated method
    N. Umezawa and S. Tsuneyuki, Phys. Rev. B 69, 165102 (2004).
     
  2. Magnetic properties of nanographite with modified zigzag edges
    M. Maruyama, K. Kusakabe, S. Tsuneyuki, K.Akagi, Y. Yoshimoto, and J. Yamauchi, J. Phys. Chem. Solids 65, 119 (2004).
     
  3. Precursor mediated cycloaddition reaction of ethylene to the Si(100)c(4 x 2) surface
    M. Nagao, H. Umeyama, K. Mukai, Y. Yamashita, J. Yoshinobu, K. Akagi, and S. Tsuneyuki, J. Am. Chem. Soc. 126, 9922 (2004).
     
  4. Structural and chemical property of unsaturated cyclic-hydrocarbon molecules regularly chemisorbed on Si(001) surface
    K. Akagi, S. Tsuneyuki, Y. Yamashita, K. Hamaguchi, and J. Yoshinobu, Appl. Surf. Sci. 234, 162 (2004).
     
  5. Excited electronic state calculations by the transcorrelated variational Monte Carlo method: Application to a helium atom
    N. Umezawa and S. Tsuneyuki, J. Chem. Phys. 121, 7070 (2004).
     
  6. First-principles study on the strain effect of the Cu(001)-c(2x2)N self-organized structure
    Y. Yoshimoto and S. Tsuneyuki, Appl. Surf. Sci. 237, 274 (2004).
     
  7. Theoretical study of excess Si emitted from Si-oxide/Si interfaces
    H. Kageshima, M. Uematsu, K. Akagi, S. Tsuneyuki, T. Akiyama, and K. Shiraishi, Japan. J. Appl. Phys. 43, 8223 (2004).
     
  8. Nanotube-based molecular magnets with spin-polarized edge states
    Y. Higuchi, K. Kusakabe, N. Suzuki, S. Tsuneyuki, J. Yamauchi, K. Akagi and Y. Yoshimoto, J. Phys. Cond. Mat. 16, S5689 (2004).
     
2003 top
  1. First principles study of inter-nitrogen interaction energy of Cu(100)-c(2x2)N surface
    Y. Yoshimoto and S. Tsuneyuki, Int. J. Quant. Chem. 91, 211 (2003).
     
  2. Transcorrelated self-consistent calculation for electronic systems with variational Monte Carlo method
    N. Umezawa and S. Tsuneyuki, Int. J. Quant. Chem. 91, 184 (2003).
     
  3. Transcorrelated method for electronic systems coupled with variational Monte Carlo calculation
    N. Umezawa and S. Tsuneyuki, J. Chem. Phys. 119, 10015 (2003).
     
  4. First-principles calculations of carrier-doping effects in SrTiO3
    K. Uchida, S. Tsuneyuki, and T. Schimizu, Phys. Rev. B 68, 174107 (2003).
     
2002 top
  1. First principles calculation of a high-pressure hydrous phase, δ-AlOOH
    J. Tsuchiya, T. Tsuchiya, S. Tsuneyuki, and T. Yamanaka, Geophys. Res. Lett. 2002GL015417 (2002).
     
  2. First-principles study of inter nitrogen interaction energy of Cu(100)-c(2x2)N surface
    Y. Yoshimoto and S. Tsuneyuki, Surf. Sci. 514, 200 (2002).
     
  3. A density-functional study of the atomic structures and vibrational spectra of NO/Pt(111)
    H. Aizawa, Y. Morikawa, S. Tsuneyuki, K. Fukutani, and T. Ohno, Surf. Sci. 514, 394 (2002).
     
  4. Quantum localization of hydrogen atoms in solids
    S. Tsuneyuki, Current Opinion in Solid State and Materials Science, 6, 147 (2002).