論文発表 / 解説・総説

量子シミュレーション研究グループ
論文発表
1)
Role of residual transition metal atoms in oxygen reduction reaction in cobalt
phthalocyanine-based carbon cathode catalysts for polymer electrolyte fuel cells
M. Kobayashi, H. Niwa, Y. Harada, K. Horiba, M. Oshima, H. Ofuchi, K. Terakura,
T. Ikeda, Y. Koshigoe, J. Ozaki, S. Miyata, S. Ueda, Y. Yamashita, H. Yoshikawa, and
K. Kobayashi
J. Power Sources 196, 8346-8351 (2011).
2)
X-ray Photoemission Spectroscopy Analysis of N-containing Carbon-based Cathode
Catalysts for Polymer Electrolyte Fuel Cells
H. Niwa, M. Kobayashi, K. Horiba, Y. Harada, M. Oshima, K. Terakura, T. Ikeda, Y.
Koshigoe, J. Ozaki, S. Miyata, S. Ueda, Y. Yamashita, H. Yoshikawa, and K.
Kobayashi
J. Power Sources 196, 1006-1011 (2011).
3)
Effect of hydrogen termination on carbon K-edge x-ray absorption spectra of
nanographene
Z. Hou, X. Wang, T. Ikeda, S.-F. Huang, K. Terakura, M. Boero, M. Oshima, M.
Kakimoto, and S. Miyata
J. Phys. Chem. C 115, 5392-5403 (2011).
4)
Selective nitrogen doping in graphene: enhanced catalytic activity for oxygen
reduction reaction
X. Wang, Z. Hou, T. Ikeda, S.-F. Huang, K. Terakura, M. Boero, M. Oshima, M.
Kakimoto, and S. Miyata
Phys. Rev. B 84, 245434 (2011).
5)
Exotic Quantum Critical Phenomena of the Spin Nanotubes
T. Sakai, M. Sato, K. Okunishi, K. Okamoto and C. Itoi
J. Phys.: Conf. Ser. 302 (2011) 012013-1-4.
6)
Ground-State Phase Diagram of S=2 Quantum Spin Chain with the XXZ and OnSite Anisotropies
K. Okamoto, T. Tonegawa, H. Nakano, T. Sakai, K. Nomura and M. Kaburagi
J. Phys.: Conf. Ser. 302 (2011) 012014-1-4.
7)
Quantum critical phenomena in magnetization process of the Kagome and
triangular lattice antiferromagnets
T. Sakai and H. Nakano
J. Phys.: Conf. Ser. 320 (2011) 012016-1-4.
8)
Exotic quantum phase transitions in the spin nanotube
T. Sakai, M. Sato, K. Okunishi, K. Okamoto and C. Itoi
J. Phys.: Conf. Ser. 320 (2011) 012022-1-4.
9)
Magnetization ramp of the kagome lattice antiferromagnet
H. Nakano and T. Sakai
J. Phys.: Conf. Ser. 320 (2011) 012017-1-4.
10) How to Distinguish the Haldane/Large-D State and the Intermediate-D State in an
S=2 Quantum Spin Chain with the XXZ and On-Site Anisotropies
K. Okamoto, T. Tonegawa, H. Nakano, T. Sakai, K. Nomura and M. Kaburagi
J. Phys.: Conf. Ser. 320 (2011) 012018-1-4.
11) Specific Heat and Magnetic Susceptibility of Ising-like Anisotropic Heisenberg
Model on Kagome Lattice
M. Isoda, H. Nakano and T. Sakai
J. Phys. Soc. Jpn. 80 (2011) 084704-1-6.
12) Numerical Study on the Spin Dynamics of the Kagome Lattice Antiferromagnet
T. Sakai and H. Nakano
J. Phys. Soc. Jpn. 80 Supplement B (2011) SB014-1-3.
13) Density Matrix Renormalization Group and Numerical Diagonalization Study on
the Quantum Spin Nanotube in Magnetic Field
T. Sakai, M. Sato, K. Okunishi, K. Okamoto and C. Itoi
Progress in NUCLEAR SCIENCE and TECHNOLOGY Vol. 2 (2011) 30-33
14) Magnetization Plateau of the Quantum Spin Nanotube
K. Okamoto, M. Sato, K. Okunishi, T. Sakai and C. Itoi
Physica E 43 (2011) 769-772.
15) Collapse of Ferrimagnetism in Two-Dimensional Heisenberg Antiferromagnet due
to Frustration
H. Nakano, T. Shimokawa and T. Sakai
J. Phys. Soc. Jpn. (Letters) 80 (2011) 033709-1-4.
16) Critical magnetization behavior of the triangular- and kagome-lattice quantum
antiferromagnets
T. Sakai and H. Nakano
Phys. Rev. B 83 (2011) 100405(R)-1-4.
17) Haldane, Large-D and Intermediate-D States in an S=2 Quantum Spin Chain with
On-Site and XXZ Anisotropies
T. Tonegawa, K. Okamoto, H. Nakano, T. Sakai, K. Nomura and M. Kaburagi
J. Phys. Soc. Jpn. (Letters) 80 (2011) 043001-1-4.
18) Numerical-Diagonalization Study on Spin Gap Issue of the Kagome Lattice
Heisenberg Antiferromagnet
H. Nakano and T. Sakai
J. Phys. Soc. Jpn. (Letters) 80 (2011) 053704-1-4.
19) Thermodynamic Properties of S=1/2 Ising-like Heisenberg on Triangule-based
Lattices
M. Isoda, H. Nakano and T. Sakai
Mod. Phys. Lett. B 25 (2011) 909-915.
20) Spin and orbital characters of excitations in iron arsenide superconductors revealed
by simulated resonant inelastic x-ray scattering
E. Kaneshita, K. Tsutsui, and T. Tohyama
Phys. Rev. B 84, 020511(R)-1-5 (2011).
21) Numerical Diagonalization Study on the S=1/2 Frustrated Three-Leg Quantum Spin
Ladder Systems
S. Abe, T. Sakai, K. Okamoto and K. Tsutsui
J. Phys. Conf. Ser. 320, 012015-1-5 (2011).
22) Theory of resonant inelastic X-ray scattering spectrum for Ni impurities in cuprates,
K. Tsutsui, T. Tohyama, S. Maekawa
J. Phys. Chem. Soli. 72, 354-357 (2011).
23) Interplay between Nitrogen Dopants and Native Point Defects in Graphene
Z. Hou, X. Wang, T. Ikeda, K. Terakura, M. Oshima, M. Kakimoto, and S. Miyata
Phys. Rev. B 85, 165439 (2012).
24) Indirect contribution of transition metal towards oxygen reduction reaction activity
in iron phthalocyanine-based carbon catalysts for polymer electrolyte fuel cells
M. Kobayashi, H. Niwa, M. Saito, Y. Harada, M. Oshima, H. Ofuchi, K. Terakura, T.
Ikeda, Y. Koshigoe, J. Ozaki, and S. Miyata
Electrochimica Acta 74, 254-259 (2012).
25) Study on the oxygen adsorption property of nitrogen-containing metal-free carbonbased cathode catalysts for polymer electrolyte fuel cell
H. Kiuchi, H. Niwa, M. Kobayashi, Y. Harada, M. Oshima, M. Chokai, Y. Nabae, S.
Kuroki, M. Kakimoto, T. Ikeda, K. Terakura, and S. Miyta
Electrochimica Acta 82, 291-295 (2012).
26) Hydration structure and polarization of heavy alkali ions: A first principles
molecular dynamics study of Rb+ and Cs+
T. Ikeda and M. Boero
J. Chem. Phys. 137, 041101 (2012).
27) Resonant inelastic x-ray scattering study of charge excitations in superconducting
and nonsuperconducting PrFeAsO1-y
I. Jarrige, T. Nomura, K. Ishii, H. Gretarsson, Y.J. Kim, J. Kim, M. Upton, D. Casa,
T. Gog, M. Ishikado, T. Fukuda, M. Yoshida, J.P. Hill. X. Liu, N. Hiraoka, K.D. Tsuei,
and S. Shamoto,
Phys. Rev. B 86, 115104 (2012).
28) Analysis of Resonant Inelastic X-ray Scattering in Stripe-Ordered Nickelate,
T. Nomura and E. Kaneshita,
J. Phys. Soc. Jpn. 81, 024707 (2012).
29) Evaluation of Spin-Triplet Superconductivity in Sr2RuO4,
Y. Maeno, S. Kittaka, T. Nomura, S. Yonezawa and K. Ishida,
J. Phys. Soc. Jpn. 81 (2012) 011009.
(J. Phys. Soc. Jpn. 2013 Highly Cited Article (Top 10 among JPSJ articles published
in 2012)
30) Topological Aspects of the Quantum Spin Nanotube
Y. Otsuka and T. Sakai
J. Phys.: Conf. Ser. 344 (2012) 012009-1-6.
31) Novel
Field-Induced
Quantum
Phase
Transition
of
the
Kagome-Lattice
Antiferromagnet
T. Sakai and H. Nakano
J. Phys.: Conf. Ser. 400 (2012) 032076-1-4.
32) Exotic Quantum Phase Transitions in the Spin Nanotubes
T. Sakai, M. Sato, K. Okunishi, K. Okamoto and C. Itoi
J. Phys.: Conf. Ser. 400 (2012) 032075-1-4.
33) Spin-Chirality Separation and S3-Symmetry Breakings in the Magnetization
Plateau of the Quantum Spin Tube
K. Okunishi, M. Sato, T. Sakai, K. Okamoto and C. Itoi
Phys. Rev. B 85 (2012) 054416-1-6.
34) Dzyaloshinsky-Moriya interaction and field-induced magnetic order in an
antiferromagnetic honeycomb lattice compound Bi3Mn4O12(NO3) studied by highfield electron spin resonance
S. Okubo, T. Ueda, H. Ohta, W. Zhang, T. Sakurai, N. Onishi, M. Azuma, Y.
Shimakawa, H. Nakano and T. Sakai
Phys. Rev. B 86 (2012) 140401(R)-1-4.
35) A Consistent Description of Magnetic Properties of the Triangulated-Kagome
System Cu9X2(cpa)6・nH2O
M. Isoda, H. Nakano and T. Sakai
J. Phys. Soc. Jpn. 81 (2012) 053703-1-4.
36) Theoretical Study of Resonant Inelastic X-ray Scattering Spectrum in Nickelates
K. Tsutsui, T. Tohyama, W. Koshibae, and S. Maekawa
J. Phys. Conf. Ser. 400, 032105-1-4 (2012).
37) Electronic excitations around the substituted atom in La2Cu1-yNiyO4 as seen via
resonant inelastic x-ray scattering
K. Ishii, K. Tsutsui, K. Ikeuchi, I. Jarrige, J. Mizuki, H. Hiraka, K.Yamada, T.
Tohyama, S. Maekawa, Y. Endo, H. Ishii, and Y. Q. Cai
Phys. Rev. B 85, 104509-1-5 (2012).
38) Electronic Structures of N-doped Graphene with Native Point Defects
Z. Hou, X. Wang, T. Ikeda, K. Terakura, M. Oshima, and M. Kakimoto
Phys. Rev. B 87, 165401 (2013).
39) Theoretical Characterization of X-ray Absorption, Emission, and Photoelectron
Spectra of Nitrogen Doped along Graphene Edges
X. Wang, Z. Hou, T. Ikeda, M. Oshima, M. Kakimoto, and K. Terakura
J. Phys. Chem. A 117, 579-589 (2013).
40) Probing carbon edge exposure of iron phthalocyaninebased oxygen reduction
catalysts by soft X-ray absorption spectroscopy
H. Niwa, M. Saito, M. Kobayashi, Y. Harada, M. Oshima, S. Moriya, K.
Matsubayashi, Y. Nabae, S. Kuroki, T. Ikeda, K. Terakura, J. Ozaki, and S. Miyata
J. Power Sources 223, 30-35 (2013).
41) Novel
Field-Induced
Quantum
Phase
Transition
of
the
Kagome-Lattice
Antiferromagnet
T. Sakai and H. Nakano
J. Korean Phys. Soc. 63 (2013) 601-604.
42) Quantum Critical Magnetization Behaviors of the Kagome- and Triangular-Lattice
Antiferromagnets
T. Sakai and H. Nakano
J. Low. Temperature Phys. 170 (2013) 255-260.
43) Quantum Critical Magnetization Behaviors of the Kagome- and Triangular-Lattice
Antiferromagnets
T. Sakai and H. Nakano
Physica Status Solidi. B250 (2013) 579-582.
44) Anomalous behavior of the spin gap of a spin-1/2 two-leg antiferromagnetic ladder
with Ising-like rung interations
T. Tonegawa, K. Okamoto and T. Sakai
Physica Status Solidi. B250 (2013) 575-578.
45) Long-Range Order of the Three-Sublattice Structure in the S=1 Heisenberg
Antiferromagnet on the Spatially Anisotropic Triangular Lattice
H. Nakano, S. Todo and T. Sakai
J. Phys. Soc. Jpn. (Letters) 82 (2013) 043715-1-5.
46) The Two-Dimensional S=1/2 Heisenberg Antiferromagnet on the Shuriken Lattice a Lattice Composed of Vertex-Sharing Triangles
H. Nakano and T. Sakai
J.Phys. Soc. Jpn. (Letters) 82 (2013) 083709-1-4.
47) Quantum Phase Transitions in 1/3 Plateau of the Quantum Spin Tube
K. Okunishi, M. Sato, T. Sakai, K. Okamoto and C. Itoi
J. Korean Phys. Soc. 63 (2013) 596-600.
48) Ground-state phase diagram of an S=1/2 two-leg Heisenberg spin ladder system
with negative four-spin interaction
K. Hijii and T. Sakai
Phys. Rev. B 88 (2013) 104403-1-8.
49) Spin Dynamics and Resonant Inelastic X-ray Scattering in Chromium with
Commensurate Spin-Density Wave Order
K. Sugimoto, Z. Li, E. Kaneshita, K. Tsutsui, T. Tohyama
Phys. Rev. B 87, 134418-1-8 (2013).
50) Optical Conductivity of Antiferromagnetic Metallic Chromium: Mean-field
Calculation for the Multi-orbital Hubbard Model
K. Sugimoto, T. Tohyama, E. Kaneshita, K. Tsutsui
J. Korean Phys. Soc. 63, 632-635 (2013).
51) NMR chemical shifts of 15N-bearing graphene
X. Wang, Z. Hou, T. Ikeda, and K. Terakura
J. Phys. Chem. C 118, 13929-13935 (2014).
52) Possible Oxygen Reduction Reactions for Graphene Edges from First Principles
T. Ikeda, Z. Hou, G.-L. Chai, and K. Terakura
J. Phys. Chem. C 118, 17616-17625 (2014).
53) Active Sites for Oxygen Reduction Reaction of Nitrogen-Doped Carbon Alloy
Catalysts: Stone-Wales Defect with Curvature Effect
G.-L. Chai, Z. Hou, D.-J. Shu, T. Ikeda, and K. Terakura
J. Am. Chem. Soc. 136, 13629-13640 (2014).
54) Interplay between Oxidized Monovacancy and Nitrogen Doping in Graphene
Z. Hou, D.-J. Shu, G.-L. Chai, T. Ikeda, and K. Terakura
J. Phys. Chem. C 118, 19795-19805 (2014).
55) Infrared absorption and Raman scattering spectra of water under pressure via first
principles molecular dynamics
T. Ikeda
J. Chem. Phys. 141, 044501 (2014).
56) FIRST PRINCIPLES MOLECULAR DYNAMICS STUDY OF INTERLAYER
WATER AND CATIONS IN VERMICULITE
T. Ikeda
Clay Science 18, 23-31 (2014).
57) Microscopic Analysis of Resonant Inelastic X-Ray Scattering in Orbital-Ordered
KCuF3
T. Nomura
J. Phys. Soc. Jpn. 83, 064707 (2014).
58) Exotic Quantum Phenomena in the Spin Nanotubes
T. Sakai and K. Okamoto
JPS Conf. Proc. 1 (2014) 012025-1-4.
59) Exotic Magnetism of the Quantum Spin Nanotube
T. Sakai and K. Okamoto
JPS Conf. Proc. 2 (2014) 010208-1-4.
60) Anomalous Quantum Magnetization Behaviors of the Kagome and , Triangular
Lattice Antiferromagnets
H. Nakano and T. Sakai
JPS Conf. Proc. 3 (2014) 014003-1-6.
61) Edge Modes in the Intermediate-D and Large-D Phases of the S=2 Quantum Spin
Chain with XXZ and On-Site Anisotropies
K. Okamoto, T. Tonegawa, T. Sakai and M. Kaburagi
JPS Conf. Proc. 3 (2014) 014022-1-7.
62) Quantum
Spin-Liquid
Behavior
in
the
Spin-1/2
Random
Heisenberg
Antiferromagnet on the Triangular Lattice
K. Watanabe, H. Kawamura, H. Nakano and T. Sakai
J. Phys. Soc. Jpn. 83 (2014) 034714-1-6.
63) The Magnetization Process of the S=1/2 Heisenberg Antiferromagnet on the Cairo
Pentagon Lattice with Distortion
H. Nakano, M. Isoda and T. Sakai
J. Phys. Soc. Jpn. 83 (2014) 053702-1-4.
64) A Spin Flop Phenomena in the Magnetization Process of Two-Dimensional
Antiferromagnets without Anisotropy in Spin Space
H. Nakano, T. Sakai and Y. Hasegawa
J. Phys. Soc. Jpn. 83 (2014) 084709-1-7.
65) Orthogonal Dimer, Disordered, and Ferrimagnetic States in the Spin-1/2 Heisenberg
Antiferromagnet on the Cairo Pentagon Lattice
M. Isoda, H. Nakano and T. Sakai
J. Phys. Soc. Jpn. 83 (2014) 084710-1-7.
66) Anomalous Behavior of the Magnetization Process of the S=1/2 Kagome-Lattice
Heisenberg Antiferromagnet at One-Third Height of the Saturation
H. Nakano and T. Sakai
J. Phys. Soc. Jpn. 83 (2014) 104710-1-7.
67) Exotic Quantum Phase Transition of the Spin Nanotube
T. Sakai, H. Nakano and K. Okunishi
Journal of Physics: Conference Series 568 (2014) 042024-1-5.
68) Novel Field Induced Quantum Phase Transition of the Kagome Lattice
Antiferromagnet
T. Sakai and H. Nakano
Journal of Physics: Conference Series 568 (2014) 042025-1-6
69) Theoretical Study of Electronic States and Excitation Spectra in Ni-Substituted
Cuprates
K. Tsutsui, T. Tohyama, and S. Maekawa
JPS Conf. Proc. 3, 017008-1-6 (2014).
70) Instability
of
a
ferromagnetic
state
of
a
frustrated
S=1/2
Heisenberg
antiferromagnet in two dimensions
H. Nakano and T. Sakai
Jpn. J. of Appl. Phys. 54 (2015) 030305-1-4.
71) Possible Singlet-Triplet Transition of ESR in the Kagome-Lattice Antiferromagnet
T. Sakai, K. Hijii, S. Okubo, H. Ohta, H. Nakano, S. Miyashita
Appl. Magn. Reson. (2015) 10.1007/s00723-015-0652-9.
72) Resonant inelastic x-ray scattering study of electronic excitations in insulating
K0.83Fe1.53Se2
H. Gretarsson, T. Nomura, I. Jarrige, A. Lupascu, M.H. Upton, Jungho Kim, D. Casa,
T. Gog,
R.H. Yuan, Z.G. Chen,
to appear in Phys. Rev. B
解説・総説
1)
「第一原理分子動力学による水の物理·化学的性質のシミュレーション～超臨界水と
高圧下メタンハイドレート～」寺倉清之、池田隆司、Mauro Boero、低温科学 64, 5769 (2005).
2)
「第一原理分子動力学による金属イオンの水和と化学反応」池田隆司、分子シミュレー
ション研究会会誌”アンサンブル” 10, 3-8 (2008).
3)
「化学反応シミュレーションの現状と課題」池田隆司、M. Boero、森川良忠、日本物理
学会誌 64, 256-262 (2009).
4)
「ドープしたグラフェンの電子状態・触媒活性」池田隆司、S.-F. Huang、寺倉清之、
M. Boero、
“グラフェンの機能と応用展望”
（斉木幸一朗，徳本洋志 監修、CMC 出版）
(2009).
5)
「(Topical Review) Quantum Spin Nanotubes –frustration, competing orders and
criticalities」T. Sakai, M. Sato, K. Okamoto, K. Okunishi and C. Itoi, J. Phys.:
Condens. Matter, 22 (2010) 403201-1-13.
6)
「籠目格子反強磁性体の磁化過程
坂井徹、日本物理学会誌
7)
--「磁化ランプ」という異常臨界現象-」中野博生、
66 (2011) 832-836.
「カーボンアロイ触媒の発現原理」池田隆司、S.-F. Huang、M. Boero、寺倉清之、
“白
金代替カーボンアロイ触媒”（宮田清藏 監修、CMC 出版）(2010).
8)
「水の新たな姿を明らかに-高温高圧領域への挑戦-」池田隆司、片山芳則、日本原子力
学会誌 53, 42-44 (2011).
9)
「グラフェンへの窒素ドーピング：構造と電子状態」寺倉清之、Zhufeng Hou, Xianlong
（斉木幸一朗監修、CMC 出版）(2012).
Wang, 池田隆司“グラフェンの機能と応用展望 II”
10) 「高温高圧水の構造と動的性質」池田隆司、片山芳則、低温科学 71, 125-129 (2013).
11) 「２次元フラストレート系の計算科学的研究」中野博生、藤堂眞治、坂井徹、スーパー
コンピューティングニュース 15 Special Issue 1 (2013) 33-45.
12) Elucidation of Electronic Excitation in Novel High-Tc Superconductor - Resonant
Inelastic X-ray Scattering Study of Iron-Pnictide Superconductor野村拓司
JAEA R&D Review 2013, 5-10 (pp. 71)
13) 「新型高温超伝導体の電子励起の解明―鉄系高温超伝導における共鳴非弾性 X 線散乱
スペクトルの観測」
野村拓司
成果普及情報誌（原子力機構の研究開発成果 2013）、5-10（pp. 71）
14) 「粘土鉱物へのセシウムの吸脱着機構解明（１）－原子・分子レベル構造解析から新し
く何がみえるか？‐」矢板
毅、池田隆司、松村大樹、日本原子力学会誌 56, 366-371
(2014).
15) 「放射光および第一原理計算による物質科学に基づくセシウムの粘土への吸着機構」
矢板 毅、小林徹、元川竜平、池田隆司、松村大樹、町田昌彦、奥村雅彦、中村弘樹、
日本放射光学会誌 27, 315-322 (2014).
16) 「計算物理学」坂井徹、共立出版(2014).