(2023)

1. A straightforward method using the sign of the piezoelectric coefficient to identify the ferroelectric switching mechanism,
   S. Ishibashi, R. Kumai and S. Horiuchi,
   Sci. Rep. 13, 8810 (2023).
   
   
2. Competition of Polar and Antipolar States Hidden Behind a Variety of Polarization Switching Modes in Hydrogen-Bonded Molecular Chains,
   S. Horiuchi, H. Minemawari and S. Ishibashi,
   Mater. Horizons 10, 2149 (2023).
   
   
3. Annealing properties of vacancy-type defects in ion implanted GaN during ultra-high-pressure annealing studied by using a monoenergetic positron beam,
   A. Uedono, H. Sakurai, J. Uzuhashi, T. Narita, K. Sierakowski, S. Ishibashi, S.F. Chichibu, M. Bockowski, J. Suda, T. Ohokubo, N. Ikarashi, K. Hono and T. Kachi,
   Proc. SPIE 12421, Gallium Nitride Materials and Devices XVIII, 124210C (2023).
   
   
(2022)
4. Vacancy-type defects in TiN/ZrO₂/TiN capacitors probed by monoenergetic positron beams,
   A. Uedono, N. Takahashi, R. Hasunuma, Y. Harashima, Y. Shigeta, Z. Ni, H. Matsui, A. Notake, A. Kubo, T. Moriya, K. Michishio, N. Oshima and S. Ishibashi,
   Thin Solid Films 762, 139557 (2022).
   
   
5. Effect of Ultra-High-Pressure Annealing on Defect Reactions in Ion-Implanted GaN Studied by Positron Annihilation,
   A. Uedono, H. Sakurai, J. Uzuhashi, T. Narita, K. Sierakowski, S. Ishibashi, S.F. Chichibu, M. Bockowski, J. Suda, T. Ohkubo, N. Ikarashi, K. Hono and T. Kachi,
   Phys. Stat. Sol. (b) 259, 2200183 (2022).
   
   
6. Effect of solid-solution strengthening on deformation mechanisms and strain hardening in medium-entropy V_1-xCr_xCoNi alloys,
   H. Chung, D.W. Kim, W.J. Cho, H.N. Han, Y. Ikeda, S. Ishibashi, F. Körmann, S.S. Sohn,
   J. Mater. Sci. Tech. 108, 270 (2022).
   
   
(2021)
7. Resonant tunneling driven metal-insulator transition in double quantum-well structures of strongly correlated oxide,
   R. Yukawa, M. Kobayashi, T. Kanda, D. Shiga, K. Yoshimatsu, S. Ishibashi, M. Minohara, M. Kitamura, K. Horiba, A. Santander-Syro and H. Kumigashira,
   Nat. Commun. 12, 7070 (2021).
   
   
8. Single-component molecular conductors --- multi-orbital correlated π-d electron systems,
   A. Kobayashi, B. Zhou, R. Takagi, K. Miyagawa, S. Ishibashi, A. Kobayashi, T. Kawamura, E. Nishibori and K. Kanoda,
   Bull. Chem. Soc. Jpn. 94, 2540 (2021).
   
   
9. Large Polarization and Record-High Performance of Energy-Storage Induced by a Phase Change in Organic Molecular Crystals,
   S. Horiuchi and S. Ishibashi,
   Chem. Sci. 12, 14198 (2021).
   
   
10. Dopant activation process in Mg-implanted GaN studied by monoenergetic positron beam,
    A. Uedono, R. Tanaka, S. Takashima, K. Ueno, M. Edo, K. Shima, K. Kojima, S.F. Chichibu and S. Ishibashi,
    Sci. Rep. 11, 20660 (2021).
    
    
11. Single-component organic molecular ferroelectrics based on disk- or wheel-like rotation,
    S. Horiuchi, R. Kumai and S. Ishibashi,
    J. Mater. Chem. C 9, 13739 (2021).
    
    
12. Hydrogen-bonded single-component organic ferroelectrics revisited by van der Waals density-functional theory calculations,
    S. Ishibashi, S. Horiuchi and R. Kumai,
    Phys. Rev. Mater. 5, 094409 (2021).
    
    
13. Vacancy-type defects in bulk GaN grown by oxide vapor phase epitaxy probed using positron annihilation,
    A. Uedono, J. Takino, T. Sumi, Y. Okayama, M. Imanishi, S. Ishibashi and Y. Mori,
    J. Crystal Growth 570, 126219 (2021).
    
    
(2020)
14. Effects of ultra-high-pressure annealing on characteristics of vacancies in Mg-implanted GaN studied using a monoenergetic positron beam,
    A. Uedono, H. Sakurai, T. Narita, K. Sierakowski, M. Bockowski, J. Suda, S. Ishibashi, S.F. Chichibu and T. Kachi,
    Sci. Rep. 10, 17349 (2020).
    
    
15. Annealing behaviors of vacancy-type defects in AlN deposited by radio-frequency sputtering and metalorganic vapor phase epitaxy studied using monoenergetic positron beams,
    A. Uedono, K. Shojiki, K. Uesugi, S.F. Chichibu, S. Ishibashi, M. Dickmann, W. Egger, C. Hugenschmidt and H. Miyake,
    J. Appl. Phys. 128, 085704 (2020).
    
    
16. Metaelectric multiphase transitions in a highly polarizable molecular crystal,
    S. Horiuchi, S. Ishibashi, R. Haruki, R. Kumai, S. Inada and S. Aoyagi,
    Chem. Sci. 11, 6183 (2020).
    
    
17. Hole capture-coefficient of intrinsic nonradiative recombination centers that commonly exist in bulk, epitaxial, and proton-irradiated ZnO,
    S.F. Chichibu, A. Uedono, K. Kojima, K. Koike, M. Yano, S. Gonda and S. Ishibashi,
    J. Appl. Phys. 127, 215704 (2020).
    
    
18. Calculation of Positron States and Annihilation Parameters in Gamma and Amorphous Al₂O₃,
    S. Ishibashi and A. Uedono,
    Acta Physica Polonica A 137, 231 (2020).
    
    
(2019)
19. Correlation analysis of strongly fluctuating atomic volumes, charges, and stresses in body-centered cubic refractory high-entropy alloys,
    S. Ishibashi, Y. Ikeda, F. Körmann, B. Grabowski and J. Neugebauer,
    Phys. Rev. Mater. 4, 023608 (2020).
    
    
20. Control of vacancy-type defects in Mg implanted GaN studied by positron annihilation spectroscopy,
    A. Uedono, M. Dickmann, W. Egger, C. Hugenschmidt, S. Ishibashi and S.F. Chichibu,
    Proc. SPIE 11280, Gallium Nitride Materials and Devices XV, 112800C (2020).
    
    
21. Origin and dynamic properties of major intrinsic nonradiative recombination centers in wide bandgap nitride semiconductors,
    S.F. Chichibu, K. Shima, K. Kojima, S. Ishibashi and A. Uedono,
    Proc. SPIE 11280, Gallium Nitride Materials and Devices XV, 112800B (2020).
    
    
22. Coexistence of normal and inverse deuterium isotope effects in a phase-transition sequence of organic ferroelectrics,
    S. Horiuchi, S. Ishibashi, K. Kobayashi and R. Kumai,
    RSC Adv. 9, 39662-39673 (2019).
    
    
23. Annealing Behavior of Vacancy-Type Defects in Mg- and H-Implanted GaN Studied Using Monoenergetic Positron Beam,
    A. Uedono, H. Iguchi, T. Narita, K. Kataoka, W. Egger, T. Koschine, C. Hugenschmidt, M. Dickmann, K. Shima, K. Kojima, S.F. Chichibu and S. Ishibashi,
    Phys. Stat. Sol. B 256, 1900104 (2019).
    
    
24. Computational study of positron annihilation parameters for cation mono-vacancies and vacancy complexes in nitride semiconductor alloys,
    S. Ishibashi, A. Uedono, H. Kino, T. Miyake, and K. Terakura,
    J. Phys.: Condens. Matter 31, 475401 (2019).
    
    
25. Vacancy-type defects in GaN self-assembled nanowires probed using monoenergetic positron beam,
    A. Uedono, A.-M. Siladie, J. Pernot, B. Daudin and S. Ishibashi,
    J. Appl. Phys. 125, 175705 (2019).
    
    
26. Single-component molecular conductor [Pt(dmdt)₂] -- a three-dimensional ambient-pressure molecular Dirac electron system,
    B. Zhou, S. Ishibashi, T. Ishii, T. Sekine, R. Takehara, K. Miyagawa, K. Kanoda, E. Nishibori and A. Kobayashi,
    Chem. Commun. 55, 3327 (2019).
    
    
27. Hydrogen-Bonded Architectures and Field-Induced Polarization Switching in Bridged Bis(benzimidazole) Crystals,
    S. Horiuchi, S. Ishibashi, S. Inada and S. Aoyagi,
    Cryst. Growth Des. 19, 328 (2019).
    
    
(2018)
28. Vacancy-Type Defects and Their Carrier Trapping Properties in GaN Studied by Monoenergetic Positron Beams,
    A. Uedono, T. Tanaka, N. Ito, K. Nakahara, W. Egger, C. Hugenschmidt, S. Ishibashi and M. Sumiya,
    ECS Trans. 86, 149 (2018).
    
    
29. Computational findings of metastable ferroelectric phases of squaric acid,
    S. Ishibashi, S. Horiuchi and R. Kumai,
    Phys. Rev. B 97, 184102 (2018).
    
    
30. Vacancy-type defects in Al$_2$O$_3$/GaN structure probed by monoenergetic positron beams,
    A. Uedono, T. Nabatame, W. Egger, T. Koschine, C. Hugenschmidt, M. Dickmann, M. Sumiya and S. Ishibashi,
    J. Appl. Phys. 123, 155302 (2018).
    
    
31. Carrier trapping by vacancy-type defects in Mg-implanted GaN studied using monoenergetic positron beams,
    A. Uedono, S. Takashima, M. Edo, K. Ueno, H. Matsuyama, W. Egger, T. Koschine, C. Hugenschmidt, M. Dickmann, K. Kojima, S.F. Chichibu and S. Ishibashi,
    Phys. Stat. Sol. B 255, 1700521 (2018).
    
    
32. Field-induced antipolar-polar structural transformation and giant electrostriction in organic crystal,
    K. Kobayashi, S. Horiuchi, S. Ishibashi, Y. Murakami and R. Kumai,
    J. Am. Chem. Soc. 140, 3842 (2018).
    
    
33. The origins and properties of intrinsic nonradiative recombination centers in wide bandgap GaN and AlGaN,
    S. F. Chichibu, A. Uedono, K. Kojima, H. Ikeda, K. Fujito, S. Takashima, M. Edo, K. Ueno and S. Ishibashi,
    J. Appl. Phys. 123, 161413 (2018).
    
    
34. Polarity-dependence of the defect formation in c-axis oriented ZnO by the irradiation of an 8 MeV proton beam,
    K. Koike, M. Yano, S. Gonda, A. Uedono, S. Ishibashi, K. Kojima and S.F. Chichibu,
    J. Appl. Phys. 123, 161562 (2018).
    
    
35. Strong polarization switching with low-Energy loss in hydrogen-bonded organic antiferroelectrics,
    S. Horiuchi, R. Kumai and S. Ishibashi,
    Chem. Sci. 9, 425 (2018).
    
    
(2017)
36. Antiferromagnetic Mott insulating state in a single-component molecular material Pd(tmdt)₂,
    R. Takagi, D. P. Sari, S.S. Mohd-Tajudin, R. Ashi, I. Watanabe, S. Ishibashi, K. Miyagawa, S. Ogura, B. Zhou, A. Kobayashi and K. Kanoda,
    Phys. Rev. B 96, 214432 (2017).
    
    
37. Nanoscopic analysis of oxygen segregation at tilt boundaries in silicon ingots using atom probe tomography combined with TEM and ab initio calculations,
    Y. Ohno, K. Inoue, K. Fujiwara, K. Kutsukake, M. Deura, I. Yonenaga, N. Ebisawa, Y. Shimizu, K. Inoue, Y. Nagai, H. Yoshida, S. Takeda, S. Tanaka and M. Kohyama,
    J. Microsc. 268, 230 (2017).
    
    
38. Two-component density functional study of positron-vacancy interaction in metals and semiconductors,
    S. Ishibashi,
    Acta Physica Polonica A 132, 1602 (2017).
    
    
39. Mechanical properties of Fe rich Fe–Si alloys: ab initio local bulk-modulus viewpoint,
    S. Kr Bhattacharya, M. Kohyama, S. Tanaka, Y. Shiihara, A. Saengdeejing, Y. Chen and T. Mohri,
    Mater. Res. Express 4, 116518 (2017).
    
    
40. Electron capture by vacancy-type defects in carbon-doped GaN studied using monoenergetic positron beams,
    A. Uedono, T. Tanaka, N. Ito, K. Nakahara, W. Egger, C. Hugenschmidt, S. Ishibashi and M. Sumiya,
    Thin Solid Films 639, 78 (2017).
    
    
41. Vacancy-type defects in bulk GaN grown by the Na-flux method probed using positron annihilation,
    A. Uedono, M. Imanishi, M. Imade, M. Yoshimura, S. Ishibashi, M. Sumiya and Y. Mori,
    J. Crystal Growth 475, 261 (2017).
    
    
42. Prediction of positron-annihilation parameters for vacancy-type defects in ternary alloy semiconductors by data-scientific approach,
    S. Ishibashi, H. Kino, A. Uedono, T. Miyake and K. Terakura,
    J. Phys.: Conf. Ser. 791, 012023 (2017).
    
    
43. Proton Tautomerism for Strong Polarization Switching,
    S. Horiuchi, K. Kobayashi, R. Kumai and S. Ishibashi,
    Nat. Commun. 8, 14426 (2017).
    
    
44. Impact of local atomic stress on oxygen segregation at tilt boundaries in silicon,
    Y. Ohno, K. Inoue, K. Fujiwara, K. Kutsukake, M. Deura, I. Yonenaga, N. Ebisawa, Y. Shimizu, K. Inoue, Y. Nagai, H. Yoshida, S. Takeda, S. Tanaka and M. Kohyama,
    Appl. Phys. Lett. 110, 062105 (2017).
    
    
45. Ab initio local-energy and local-stress analysis of tensile behaviours of tilt grain boundaries in Al and Cu,
    H. Wang, M. Kohyama, S. Tanaka and Y. Shiihara,
    Model. Simul. Mater. Sci. Eng. 25, 015005 (2017).
    
    
(2016)


46. Probing the effect of point defects on the leakage blocking capability of Al_0.1Ga_0.9/Si structures using a monoenergetic positron beam,
    A. Uedono, M. Zhao and E. Simoen,
    J. Appl. Phys. 120, 215702 (2016).
    
    
47. First-principles study on stability and magnetism of NdFe₁₁M and NdFe₁₁MN for M=Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn,
    Y. Harashima, K. Terakura, H. Kino, S. Ishibashi and T. Miyake,
    J. Appl. Phys. 120, 203904 (2016).
    
    
48. Contribution of d electrons to surface stresses and their changes by layer relaxation for a series of 4d transition metals,
    Y. Shiihara and M. Kohyama,
    Surf. Sci. 644, 122 (2016).
    
    
49. Vacancy-type defects in Mg-doped GaN grown by ammonia-based molecular beam epitaxy probed using a monoenergetic positron beam,
    A. Uedono, M. Malinverni, D. Martin, H. Okumura, S. Ishibashi and N. Grandjean,
    J. Appl. Phys. 119, 245702 (2016).
    
    
50. Vacancies and electron trapping centers in acidic ammonothermal GaN probed by a monoenergetic positron beam,
    A. Uedono, Y. Tsukada, Y. Mikawa, T. Mochizuki, H. Fujisawa, H. Ikeda, K. Kurihara, K. Fujito, S. Terada, S. Ishibashi and S.F. Chichibu,
    J. Crystal Growth 448, 117 (2016).
    
    
51. Computational studies of positron states and annihilation parameters in semiconductors -- vacancy-type defects in group-III nitrides --,
    S. Ishibashi and A. Uedono,
    J. Phys.: Conf. Ser. 674, 012020 (2016).
    
    
(2015)


52. Vacancy-type defects and their annealing behaviors in Mg-implanted GaN studied by a monoenergetic positron beam,
    A. Uedono, S. Takashima, M. Edo, K. Ueno, H. Matsuyama, H. Kudo, H. Naramoto and S. Ishibashi,
    Phys. Stat. Sol. (b) 252, 2794 (2015).
    
    
53. Charge-spin-orbital Fluctuations in Mixed Valence Spinels: Comparative Study of AlV₂O₄ and LiV₂O₄,
    A. Uehara, H. Shinaoka and Y. Motome,
    Phys. Rev. B 92, 195150 (2015).
    
    
54. Nitrogen as the best interstitial dopant among X=B, C, N, O, and F for strong permanent magnet NdFe₁₁TiX: First-principles study,
    Y. Harashima, K. Terakura, H. Kino, S. Ishibashi and T. Miyake,
    Phys. Rev. B 92, 184426 (2015).
    
    
55. Analysis of Charge-spin-orbital Fluctuations by Ab Initio Calculation and Random Phase Approximation: Application to Non-coplanar Antiferromagnet Cd₂Os₂O₇,
    A. Uehara, H. Shinaoka and Y. Motome,
    Physics Procedia 75, 495 (2015) (20th International Conference on Magnetism, ICM 2015).
    
    
56. Phase Diagram of Pyrochlore Iridates: All-in–All-out Magnetic Ordering and Non-Fermi-Liquid Properties,
    H. Shinaoka, S. Hoshino, M. Troyer and P. Werner,
    Phys. Rev. Lett. 115, 156401 (2015).
    
    
57. Correlated Proton Transfer and Ferroelectricity along Alternating Zwitterionic and Nonzwitterionic Anthranilic Acid Molecules,
    S. Horiuchi, Y. Noda, T. Hasegawa, F. Kagawa and S. Ishibashi,
    Chem. Mater. 27, 6193 (2015).
    
    
58. Computational study of positron-monovacancy interaction in d-block metals,
    S. Ishibashi,
    J. Phys. Soc. Jpn. 84, 083703 (2015).
    
    
59. Weyl node and spin texture in trigonal tellurium and selenium,
    M. Hirayama, R. Okugawa, S. Ishibashi, S. Murakami and T. Miyake,
    Phys. Rev. Lett. 114, 206401 (2015).
    
    
60. Mechanism of covalency induced electric polarization within the framework of maximally localized Wannier orbitals,
    K. Terakura and S. Ishibashi,
    Phys. Rev. B 91, 195120 (2015).
    
    
61. Vacancies in In_xGa_1-xN/GaN multiple quantum wells fabricated on m-plane GaN probed by a monoenergetic positron beam,
    A. Uedono, K. Kurihara, N. Yoshihara, S. Nagao and S. Ishibashi
    Appl. Phys. Exp. 8, 051002 (2015).
    
    
62. Low-strain Si/O superlattices with tunable electronic properties: Ab initio calculations,
    K. Nishio, A. K. A. Lu and G. Pourtois,
    Phys. Rev. B 91, 165303 (2015).
    
    
63. Dirac Point in Trigonal Tellurium and Selenium,
    M. Hirayama, R. Okugawa, S. Ishibashi, S. Murakami and T. Miyake,
    Proc. Computational Science Workshop 2014 (CSW2014), JPS Conf. Proc. 5, 011024 (2015).
    
    
64. First-Principles Study of Structural and Magnetic Properties of R(Fe,Ti)₁₂ and R(Fe,Ti)₁₂N (R=Nd, Sm, Y),
    Y. Harashima, K. Terakura, H. Kino, S. Ishibashi and T. Miyake,
    Proc. Computational Science Workshop 2014 (CSW2014), JPS Conf. Proc. 5, 011021 (2015).
    
    
65. Analysis of Electronic Polarization of Tetragonal BaTiO₃,
    K. Terakura and S. Ishibashi,
    Proc. Computational Science Workshop 2014 (CSW2014), JPS Conf. Proc. 5, 011018 (2015).
    
    
66. First-principles study of Si and Mg segregation in grain boundaries in Al and Cu: application of local-energy decomposition,
    H. Wang, M. Kohyama, S. Tanaka and Y. Shiihara,
    J. Mater. Sci. 50, 6864 (2015).
    
    
(2014)


67. Structure-property relationship of supramolecular ferroelectric [H-66dmbp][Hca] accompanied by high polarization, competing structural,
    K. Kobayashi, S. Horiuchi, S. Ishibashi, F. Kagawa, Y. Murakami and R. Kumai,
    Chem. Eur. J. 20, 17515 (2014).
    
    
68. Vacancy clusters introduced by CF₄-based plasma treatment in GaN probed with a monoenergetic positron beam,
    A. Uedono, N. Yoshihara, Y. Zhang, M. Sun, D. Piedra, T. Fujishima, S.Ishibashi, M. Sumiya, O. Laboutin, W. Johnson and T. Palacios,
    Appl. Phys. Exp. 7, 121001 (2014).
    
    
69. Point defect characterization of group-III nitrides by using monoenergetic positron beams,
    A. Uedono, S. Ishibashi, N. Oshima, R. Suzuki and M. Sumiya,
    ECS Transactions 61, 19 (2014).
    
    
70. Annealing behaviors of vacancy-type defects near interfaces between metal contacts and GaN probed using a monoenergetic positron beam,
    A. Uedono, T. Fujishima, D. Piedra, N. Yoshihara, S. Ishibashi, M. Sumiya, O. Laboutin, W. Johnson and T. Palacios,
    Appl. Phys. Lett. 105, 052108 (2014).
    
    
71. Exotic Ferroelectricity in Tetrathiafulvalene-p-Chloranil: Anomalous Effective Charges and a Picture in the Framework of Maximally Localized Wannier Orbitals,
    S. Ishibashi and K. Terakura,
    J. Phys. Soc. Jpn. 83, 073702 (2014).
    
    
72. A Single-Component Molecular Superconductor,
    H.B. Cui, H. Kobayashi, S. Ishibashi, M. Sasa, F. Iwase, R. Kato and A. Kobayashi,
    J. Am. Chem. Soc. 136, 7619 (2014).
    
    
73. Defects in nitride-based semiconductors probed by positron annihilation,
    A. Uedono, S. Sumiya, S. Ishibashi, N. Oshima and R. Suzuki,
    J. Phys.: Conf. Ser. 505, 012009 (2014).
    
    
74. First-principles calculation of positron states and annihilation parameters for group-III nitrides,
    S. Ishibashi and A. Uedono,
    J. Phys.: Conf. Ser. 505, 012010 (2014).
    
    
75. Molecular electronic states in charge transfer complex studied by x-ray absorption spectroscopy,
    Y. Takahashi, H. Nakao, R. Kumai, S. Ishibashi, S. Horiuchi, M. Kohyama, K. Kobayashi, Y. Yamasaki, J. Okamoto, T. Sudayama, Y. Murakami and Y. Tokura
    J. Phys.: Conf. Ser. 502, 012036 (2014).
    
    
76. Second-order Perturbation Formula for Magnetocrystalline Anisotropy using Orbital Angular Momentum Matrix,
    T. Kosugi, T. Miyake and S. Ishibashi,
    J. Phys. Soc. Jpn. 83, 044707 (2014).
    
    
77. First-Principles Study of Magnetocrystalline Anisotropy and Magnetization in NdFe₁₂, NdFe₁₁Ti and NdFe₁₁TiN,
    T. Miyake, K. Terakura, Y. Harashima, H. Kino and S. Ishibashi,
    J. Phys. Soc. Jpn. 83, 043702 (2014).
    
    
78. Optically active vacancies in GaN grown on Si substrates probed using a monoenergetic positron beam,
    A. Uedono, T. Fujishima, Y. Cao, T. Zhang, N. Yoshihara, S. Ishibashi, M. Sumiya, O. Laboutin, W. Johnson and T. Palacios,
    Appl. Phys. Lett. 104, 082110 (2014).
    
    
79. Polarization switching ability dependent on multidomain topology in a uniaxial organic ferroelectric,
    F. Kagawa, S. Horiuchi, N. Minami, S. Ishibashi, K. Kobayashi, R. Kumai, Y. Murakami and Y. Tokura,
    Nano Lett. 14, 239 (2014).
    
    
80. Si segregation at Fe grain boundaries analyzed by ab initio local energy and local stress,
    S. Kr Bhattacharya, M. Kohyama, S. Tanaka and Y. Shiihara,
    J. Phys.: Condens. Matter. 26, 355005 (2014).
    
    
81. Atomic and electronic structures of Li₄Ti₅O₁₂/Li₇Ti₅O₁₂ (001) interfaces by first-principles calculations,
    S. Tanaka, M. Kitta, T. Tamura, Y. Maeda, T. Akita and M. Kohyama,
    J. Mater. Sci. 49, 4032 (2014).
    
    
82. Ab initio perspective of the <110> symmetrical tilt grain boundaries in bcc Fe: application of local energy and local stress,
    S. Kr Bhattacharya, S. Tanaka, Y. Shiihara and M. Kohyama,
    J. Mater. Sci. 49, 3980 (2014).
    
    
(2013)


83. Spin-orbital frustration in molybdenum pyrochlores A₂Mo₂O₇ (A = rare earth),
    H. Shinaoka, Y. Motome, T. Miyake and S. Ishibashi,
    Phys. Rev. B 88, 174422 (2013).
    
    
84. Vacancy-type defects in In_xGa_1-xN grown on GaN templates probed using monoenergetic positron beams,
    A. Uedono, T. Watanabe, S. Kimura, Y. Zhang, M. Lozac'h, L. Sang, S.Ishibashi, N. Oshima, R. Suzuki and M. Sumiya,
    J. Appl. Phys. 114, 184504 (2013) .
    
    
85. Vacancy-type defects introduced by plastic deformation of GaN studied using monoenergetic positron beams,
    A. Uedono, I. Yonenaga, T. Watanabe, S. Kimura, N. Oshima, R. Suzuki, S. Ishibashi and Y. Ohno,
    J. Appl. Phys. 114, 084506 (2013).
    
    
86. Material characterization for advanced Si LSI process technology by means of positron annihilation,
    A. Uedono, N. Oshima, T. Ohdaira, R. Suzuki and S. Ishibashi,
    J. Phys.: Conf. Ser. 443, 012067 (2013).
    
    
87. Positron Annihilation Spectroscopy on Nitride-Based Semiconductors,
    A. Uedono, S. Ishibashi, N. Oshima and R. Suzuki,
    Jpn. J. Appl. Phys. 52, 08JJ02 (2013).
    
    
88. Electronic States of Single-Component Molecular Conductors [M(tmdt)₂],
    H. Seo, S. Ishibashi, Y. Otsuka, H. Fukuyama and K. Terakura,
    J. Phys. Soc. Jpn. 82, 054711 (2013).
    
    
89. Origin of surface stress on late transition metal surfaces: Ab initio local stress and tight-binding model,
    Y. Shiihara, M. Kohyama and S. Ishibashi,
    Phys. Rev. B 87, 125430 (2013).
    
    
90. Point defects introduced by InN alloying into In_xGa_1-xN probed using a monoenergetic positron beam,
    A. Uedono, T. Tsutsui, T. Watanabe, S. Kimura, Y. Zhang, M. Lozac'h, L. W. Sang, S. Ishibashi and M. Sumiya,
    J. Appl. Phys. 113, 123502 (2013).
    
    
91. Ab initio local energy and local stress: application to tilt and twist grain boundaries in Cu and Al,
    H. Wang, M. Kohyama, S. Tanaka and Y. Shiihara,
    J. Phys.: Condens. Matter. 25, 305006 (2013).
    
    
92. First-principles calculations of C₂H₄ adsorption on Pd-Au(001) slab,
    N. Taguchi, S. Tanaka, T. Akita, M. Kohyama and F. Hori,
    Surf. Sci. 612, 90 (2013).
    
    
93. Ab initio study of symmetrical tilt grain boundaries in bcc Fe: structural units, magnetic moments, interfacial bonding, local energy and local stress,
    S. Kr Bhattacharya, S. Tanaka, Y. Shiihara and M. Kohyama,
    J. Phys.: Condens. Matter. 25, 135004 (2013).
    
    
(2012)


94. Vacancy-type defects introduced by gas cluster ion-implantation on Si studied by monoenergetic positron beams,
    A. Uedono, T. Moriya, T. Tsutsui, S. Kimura, N. Oshima, R. Suzuki, S. Ishibashi, H. Matsui, M. Narushima, Y. Ishikawa, M. Graf and K. Yamashita,
    Jpn. J. Appl. Phys. 51, 111801 (2012).
    
    
95. Electronic Structure of Cu(tmdt)₂ Studied with First-Principles Calculations,
    S. Ishibashi andk K. Terakura,
    Crystals 2, 1210 (2012).
    
    
96. Vacancy-type defects in In_xGa_1-xN alloys probed using a monoenergetic positron beam,
    A. Uedono, S. Ishibashi, T. Watanabe, X. Q. Wang, S. T. Liu, G. Chen, L. W. Sang, M. Sumiya and B. Shen,
    J. Appl. Phys. 112, 014507 (2012).
    
    
97. Noncollinear magnetism and spin-orbit coupling in 5d pyrochlore oxide Cd₂Os₂O₇,
    H. Shinaoka, T. Miyake and S. Ishibashi,
    Phys. Rev. Lett. 108, 247204 (2012).
    
    
98. First-principles calculations of spontaneous polarization for TTF-QBrCl₃,
    S. Ishibashi, S. Horiuchi, R. Kumai and K. Terakura,
    Phys. Stat. Sol. (b) 249, 1008 (2012).
    
    
99. Spin-canting in lightly electron-doped CaMnO₃,
    H. Ohnishi, T. Kosugi, T. Miyake, S. Ishibashi and K. Terakura,
    Phys. Rev. B 85, 165128 (2012).
    
    
100. Spin frustration, charge ordering, and enhanced antiferromagnetism in TMTTF₂SbF₆,
     K. Yoshimi, H. Seo, S. Ishibashi and S.E. Brown,
     Physica B 407, 1783 (2012).
     
     
101. Tuning the magnetic dimensionality by charge ordering in the molecular TMTTF salts,
     K. Yoshimi, H. Seo, S. Ishibashi and S.E. Brown,
     Phys. Rev. Lett. 108, 096402 (2012).
     
     
102. Defect characterization in Mg-doped GaN studied using a monoenergetic positron beam,
     A. Uedono, S. Ishibashi, K. Tenjinbayashi, and T. Tsutsui, K. Nakahara, D. Takamizu and S. F. Chichibu,
     J. Appl. Phys. 111, 014508 (2012).
     
     
103. Native cation vacancies in Si-doped AlGaN studied by monoenergetic positron beams,
     A. Uedono, K. Tenjinbayashi, T. Tsutsui, Y. Shimahara, H. Miyake, K. Hiramatsu, N. Oshima and R. Suzuki and S. Ishibashi,
     J. Appl. Phys. 111, 013512 (2012).
     
     
　
104. First-principles Electronic Structure of Superconductor Ca₄Al₂O₆Fe₂P₂: Comparison with LaFePO and Ca₄Al₂O₆Fe₂As₂,
     T. Kosugi, T. Miyake and S. Ishibashi,
     J. Phys. Soc. Jpn. 81, 014701 (2012).
     
     
105. First-Principles calculations of O-K ELNES/XANES of lithium titanate,
     S. Tanaka, M. Kitta, T. Tamura, T. Akita, Y. Maeda and M. Kohyama,
     J. Phys. D: Appl. Phys. 48, 494004 (2012).
     
     
106. Full-PAW calculations of XANES/ELNES spectra of Ti-bearing oxide crystals and TiO-SiO glasses: Relation between pre-edge peaks and Ti coordination,
     T. Tamura, S. Tanaka and M. Kohyama,
     Phys. Rev. B 85, 205210 (2012).
     
     
107. First-Principles Tensile Tests of Tilt and Twist Grain Boundaries in Al,
     R. -Z. Wang, S. Tanaka and M. Kohyama,
     Mater. Trans. 53, 140 (2012).
     
     
(2011)


108. First-principles structural optimization and electronic structure of the superconductor picene for various potassium doping levels,
     T. Kosugi, T. Miyake, S. Ishibashi, R. Arita and H. Aoki,
     Phys. Rev. B 84, 214506 (2011).
     
     
109. Ab initio electronic structure of solid coronene: Differences from and commonalities to picene,
     T. Kosugi, T. Miyake, S. Ishibashi, R. Arita and H. Aoki,
     Phys. Rev. B 84, 020507(R) (2011).
     
     
110. Slab Thickness Dependence of Rashba Splitting on Au(111) surface: First-principles and Model Analyses,
     T. Kosugi, T. Miyake and S. Ishibashi,
     J. Phys. Soc. Jpn. 80, 074713 (2011).
     
     
111. Point defects in GaN and related group-III nitrides studied by means of positron annihilation,
     A. Uedono, S. Ishibashi, S.F. Chichibu and K. Akimoto,
     Gallium Nitride Materials and Devices VI, edited by Jen-Inn Chyi, Yasushi Nanishi, Hadis Morkoç, Joachim Piprek, Euijoon Yoon, Proc. of SPIE Vol. 7939, 79390I (2011).
     
     
112. Charge-transport in tin-iodide perovskite CH₃NH₃SnI₃: origin of high conductivity,
     Y. Takahashi, R. Obara, Z.Z. Lin, Y. Takahashi, T. Naito, T. Inabe, S. Ishibashi and K. Terakura,
     Dalton Trans. 40, 5563 (2011).
     
     
113. Impact of Cu/III ratio on the near-surface defects in polycrystalline CuGaSe₂ thin films,
     M. M. Islam, A. Uedono, S. Ishibashi, K. Tenjinbayashi, T. Sakurai, A. Yamada, S. Ishizuka, K. Matsubara, S. Niki and K. Akimoto,
     Appl. Phys. Lett. 98, 112105 (2011).
     
     
114. Mechanism for Lower Resistivity of Niobium-Doped Anatase Titanium Dioxide Obtained in Oxygen-Reduced Atmosphere: Investigation by Generalized Gradient Approximation +U Method,
     N. Orita,
     Jpn. J. Appl. Phys. 50, 041102 (2011).
     
     
115. NaAlH₄ doped with Ti or Sc: Bulk and surface investigation from first principles,
     H. Wang, A. Tezuka, H. Ogawa and T. Ikeshoji,
     Phys. Rev. B 83, 045112 (2011).
     
     
116. Multi-Orbital Molecular Compound (TTM-TTP)l₃: Effective Model and Fragment Decomposition,
     M. Tsuchiizu, Y. Omori, Y. Suzumura, M.-L. Bonnet, V. Robert, S. Ishibashi and H. Seo,
     J. Phys. Soc. Jpn. 80, 013703 (2011).
     
     
117. Sequential HAADF-STEM observation of structural changes in Au nanoparticles supported on CeO₂,
     T. Akita, S. Tanaka, K. Tanaka, M. Haruta and M. Kohyama,
     J. Mater. Sci. 45, 4384 (2011).
     
     
(2010)


118. Electronic Structure of Novel Superconductor Ca₄Al₂O₆Fe₂As₂,
     T. Miyake, T. Kosugi, S. Ishibashi and K. Terakura,
     J. Phys. Soc. Jpn. 79, 123713 (2010).
     
     
119. A systematic study of relationship between the Fe-As network and electronic structures of SrFe₂As₂,
     S. Ishibashi and K. Terakura,
     Physica C 470, S336 (2010).
     
     
120. First-Principles Study of Polarizability Distributions for LaAlO₃/SrTiO₃ Superlattices,
     S. Ishibashi and K. Terakura,
     J. Phys. Soc. Jpn. 79, 123713 (2010).
     
     
121. Jahn-Teller distortion and magnetic structure in LaMnO₃ : A first-principles theoretical study with full structure optimizations,
     T. Hashimoto, S. Ishibashi and K. Terakura,
     Phys. Rev. B 82, 045124 (2010).
     
     
122. First-principles calculations for magnetic phase diagram in electron-doped CaMnO₃ under compressive and tensile strains,
     H. Tsukahara, S. Ishibashi and K. Terakura,
     Phys. Rev. B 81, 214108 (2010).
     
     
123. First-principles study of hydrogen vacancies in sodium alanate with Ti substitution,
     H. Wang, A. Tezuka, H. Ogawa and T. Ikeshoji,
     J. Phys.: Condens. Matter 22, 205503 (2010).
     
     
124. Quantum state of hydrogen in LaNi₅,
     T. Kaneko, A. Tezuka, H. Ogawa and T. Ikeshoji,
     Phys. Rev. B 81, 184302 (2010).
     
     
125. Potential energy surface and hopping path for hydrogen in LaNi₅,
     A. Tezuka, H. Wang, H. Ogawa and T. Ikeshoji,
     Phys. Rev. B 81, 134304 (2010).
     
     
126. First-Principles study on Hydrogen atom hopping in NaAlH₄,
     H. Wang, A. Tezuka, H. Ogawa and T. Ikeshoji,
     Mater. Res. Soc. Symp. Proc. 1216E, W08-30 (2010).
     
     
127. Generalized Gradient Approximation +U Study for Metallization Mechanism of Niobium-Doped Anatase Titanium Dioxide,
     N. Orita,
     Jpn. J. Appl. Phys. 49, 055801 (2010).
     
     
128. Vacancy-Boron Complexes in Plasma Immersion Ion-Implanted Si Probed by a Monoenergetic Positron Beam,
     A. Uedono, K. Tsutui, S. Ishibashi, H. Watanabe, S. Kubota, Y. Nakagawa, B. Mizuno, T. Hattori and H. Iwai,
     Jpn. J. Appl. Phys. 49, 051301 (2010).
     
     
129. First-Principles Electronic-Structure Study for Organic Ferroelectric Tetrathiafulvalene-p-Bromanil (TTF-BA),
     S. Ishibashi, K. Terakura and S. Horiuchi,
     J. Phys. Soc. Jpn. 79, 043703 (2010).
     
     
130. Ab initio local stress and its application to Al (111) surfaces,
     Y. Shiihara, M. Kohyama and S. Ishibashi,
     Phys. Rev. B 81, 075441 (2010).
     
     
131. First-Principles Study of Spontaneous Polarization in Tetrathiafulvalene-p-Chloranil (TTF-CA),
     Proceeding of the 8th International Symposium on Crystalline Organic Metals,
     Superconductors and Ferromagnets; Yamada Conference LXIV - ISCOM 2009,
     S. Ishibashi and K. Terakura,
     Physica B 405, Supplement 1, S338 (2010).
     
     
132. First-principles electronic-structure study for TTF-TCNQ under hydrostatic pressure,
     S. Ishibashi and K. Terakura,
     J. Phys. Soc. Jpn. 79, 015001 (2010).
     
     
133. First-Principles Calculations of C₂H₄ Adsorption on Pd Surface Stacked on Fcc-Au,
     N. Taguchi, S. Tanaka, T. AKita, M. Kohyama and F. Hori,
     Mater. Sci. Forum. 654-656, 1666 (2010).
     
     
(2009)


134. First-Principles Electronic Structure of Solid Picene,
     T. Kosugi, T. Miyake, S. Ishibashi, R. Arita and H. Aoki,
     J. Phys. Soc. Jpn. 78, 113704 (2009).
     
     
135. First-principles study of the rectifying properties of Pt/TiO₂ interface,
     T. Tamura, S. Ishibashi, K. Terakura and H. Weng,
     Phys. Rev. B 80, 195302 (2009).
     
     
136. Structures and Physical Properties of Highly Conducting Single-Component Molecular Conductors Containing Se Atoms, [M(tmstfdt)₂] (M = Ni, Au; tmstfdt = trimethylenediselenadithiafulvalenedithiolate),
     E. Fujiwara, B. Zhou, A. Kobaashi, H. Kobayashi, Y. Fujishiro, E. Nishibori, M. Sakata, S. Ishibashi and K. Terakura,
     Eur. J. Inorg. Chem. 2009, 1585 (2009).
     
     
137. Point defects in group-III nitride semiconductors studied by positron annihilation,
     A. Uedono, S. Ishibashi, T. Ohdaira and R. Suzuki,
     J. Crystal Growth. 311, 3075 (2009).
     
     
138. Vacancy-type defects in Mg-doped InN probed by means of positron annihilation,
     A. Uedono, H. Nakamori, K. Narita, J. Suzuki, X. Wang, S. -B. Che, Y. Ishitani, A. Yoshikawa and S. Ishibashi,
     J. Appl. Phys. 105, 054507 (2009).
     
     
139. Vacancy-oxygen complexes and their optical properties in AlN epitaxial films studied by positron annihilation,
     A. Uedono, S. Ishibashi, S. Keller, C. Moe, P. Cantu, T. M. Katona, D. S. Kamber, Y. Wu, E. Letts, S. A. Newman, S. Nakamura, J. S. Speck, U. K. Mishra, S. P. DenBaars, T. Onuma and S. F. Chichibu,
     J. Appl. Phys. 105, 054501 (2009).
     
     
140. First-Principles Study of the Stability and Interfacial Bonding of Tilt and Twist Grain Boundaries in Al and Cu,
     R. -Z. Wang, M. Kohyama, S. Tanaka, T. Tamura and S. Ishibashi,
     Mater. Trans. 50, 11 (2009).
     
     
141. First principles analysis on hydrogen hopping in LaNi₅,
     A. Tezuka, H. Wang, H. Ogawa and T. Ikeshoji,
     Int. J. Nanosci. 8, 49 (2009).
     
     
(2008)


142. A possible ground state and its electronic structure of LaFeAsO,
     S. Ishibashi and K. Terakura,
     Proc. Int. Symp. Fe-Pnictide Superconductors, J. Phys. Soc. Jpn. 77, (2008) Suppl. C, pp. 91.
     
     
143. First-principles analysis of optical adsorption edge in pure and fluorine-doped SiO₂ glass,
     T. Tamura, S. Ishibashi, S. Tanaka, M. Kohyama, and M. -H. Lee,
     Comp. Mat. Sci. 44, 61 (2008).
     
     
144. Analysis of Screening Mechanisms for Polar Discontinuity for LaAlO₃/SrTiO₃ Thin Films Based on Ab initio Calculations,
     S. Ishibashi and K. Terakura,
     J. Phys. Soc. Jon. 77, 104706 (2008).
     
     
145. Vacancy-type defects in Er-doped GaN studied by a monoenergetic positron beam,
     A. Uedono, C. Shaogiang, S. Jongwon, K. Ito, H. Nakamori, N. Honda, S.Tomita, K. Akimoto, H. Kubo and S. Ishibashi,
     J. Appl. Phys. 103, 104505 (2008).
     
     
146. A Possible Ground State and Its Electronic Structure of a Mother Material (LaOFeAs) of New Superconductors,
     S. Ishibashi, K. Terakura and H. Hosono,
     J. Phys. Soc. Jpn. 77, 053709 (2008).
     
     
147. First-principles analysis of the optical properties of structural disorder in SiO₂ glass,
     T. Tamura, S. Ishibashi, S. Tanaka, M. Kohyama, and M. -H. Lee,
     Phys. Rev. B 77, 085207 (2008).
     
     
148. Electronic structures of single component molecular metals based on ab initio calculation,
     S. Ishibashi, K. Terakura and A. Kobayashi,
     J. Phys. Soc. Jpn. 77, 024702 (2008).
     
     
149. First-principles calculations of Pd/Au(100) interfaces with adsorbates,
     S. Tanaka, N. Taguchi, T. Akita, F. Hori and M. Kohyama,
     Solid State Phenom. 139, 47 (2008).
     
     
150. First-principles calculations of the atomic and electronic structures in Au-Pd slab interfaces,
     N. Taguchi, S. Tanaka, T. Akita, M. Kohyama and F. Hori,
     Solid State Phenom. 139, 29 (2008).
     
     (2007)
     
     
151. Annealing properties of vacancy-type defects in ion-implanted GaN studied by monoenergetic positron beams,
     A. Uedono, K. Ito, H.nakamori. K. Mori, Y. Nakano, T. Kachi, S. Ishibashi, T. Ohdaira and
     R. Suzuki,
     J. Appl. Phys. 102, 084505 (2007).
     
     
152. Vacancy-fluorine complexes and their impact on the properties of metal-oxide transistors with high-k gate dielectrics studied using monoenergetic positron beams,
     A. Uedono, S. Inumiya, T. Matsuki, T. Aoyama, Y. Nara, S. Ishibashi, T. Ohdaira, R. Suzuki, S. Miyazaki and K. Yamada,
     J. Appl. Phys. 102, 054511 (2007).
     
     
153. Ab initio calculations of electric-field-induced stress profiles for diamond/c-BN(110) superlattices,
     S. Ishibashi, T. Tamura, S. Tanaka, M. Kohyama, and K. Terakura,
     Phys. Rev. B 76, 153310 (2007).
     
     
154. Static dielectric response and Born effective charge of BN nanotubes from ab initio finite electric field calculations,
     G. Y. Guo, S. Ishibashi, T. Tamura and K. Terakura,
     Phys. Rev. B 75, 245403 (2007).
     
     
155. Schottky-barrier heights of metal/alpha-SiC{0001} interfaces by first-principles calculations,
     S. Tanaka, T. Tamura, K. Okazaki, S. Ishibashi and M. Kohyama,
     phys. stat. soli. (c) 4, 2972 (2007).
     
     (2006)
     
     
156. Vacancy-impurity complexes in polycrystalline Si used as gate electrodes of HfSiON-based metal-oxide-semiconductors probed using monoenergetic positron beams,
     A. Uedono, K. Ikeuchi, T. Otsuka, K. Yamabe, K. Eguchi, M. Takayanagi, S. Ishibashi, T. Ohdaira, M. Muramatsu and R. Suzuki,
     J. Appl. Phys. 100, 034509 (2006).
     
     
157. First-principles calculations of Schottky barrier heights of monolayer metal/6H-SiC{0001} interfaces,
     S. Tanaka, T. Tamura, K. Okazaki, S. Ishibashi and M. Kohyama,
     Mater. Trans. 47, 2690 (2006).
     
     
158. Ab initio electronic-structure calculations for alpha-(BEDT-TTF)₂l₃,
     S. Ishibashi, T. Tamura, M. Kohyama and K. Terakura,
     J. Phys. Soc. Jpn. 75, 015005 (2006).