成果

2017.12.18

Band structure diagram paths based on crystallography Yoyo Hinuma, Giovanni Pizzi, Yu Kumagai, Fumiyasu Oba snd IsaoTanaka Computational Materials Science Volume 128, 15 February 2017, Pages 140-184

2017.12.18

Phonon-interference resonance effects by nanoparticles embedded in a matrix Lei Feng, Takuma Shiga, Haoxue Han, Shenghong Ju, Yuriy A. Kosevich and Junichiro Shiomi Phys. Rev. B 96, 220301(R)

2017.12.13

Machine learning in materials informatics: recent applications and prospects Rampi Ramprasad, Rohit Batra, Ghanshyam Pilania, Arun Mannodi-Kanakkithodi and Chiho Kim npj Computational Materials (2017) 3:54

2017.12.01

Anharmonic phonon and lattice thermal conductivity from first principles Terumasa Tadano and Shinji Tsuneyuki 固体物理 Vol.52/Number 11/Page 637～646

2017.11.24

Growth of Black Phosphorus Nanobelts and Microbelts Jun Li, Zhaoshun Gao, Xiaoxing Ke, Yangyang Lv, Huili Zhang, Wei Chen, Wanghao Tian, Hancong Sun, Sai Jiang, Xianjing Zhou, Tingting Zuo, Liye Xiao, Manling Sui, Shengfu Tong, Daiming Tang, Bo Da, Kazunari Yamaura, Xuecou Tu, Yun Li, Yi Shi, Jian Chen, Biaobing Jin, Lin Kang, Weiwei Xu, Huabing Wang and Peiheng Wu SMALL Vol.14/Number 1/Page 1702501-1～1702501-5

2017.11.24

ChemTS: an efficient python library for de novo molecular generation Xiufeng Yang, Jinzhe Zhang, Kazuki Yoshizoe, Kei Terayama and Koji Tsuda SCIENCE AND TECHNOLOGY OF ADVANCED MATERIALS, 2017 VOL. 18, NO. 1, 972–976

2017.11.21

Effect of asymmetric morphology on coupling surface plasmon modes and generalized plasmon ruler K.J. Zhang, B. Da and Z.J. Ding Ultramicroscopy Volume 185, February 2018, Pages 55-64

2017.11.15

Transfer Learning to Accelerate Interface Structure Searches Hiromi Oda, Shin Kiyohara, Koji Tsuda and Teruyasu Mizoguchi J. Phys. Soc. Jpn. 86, 123601 (2017)

2017.11.11

Electronic structure of octagonal boron nitride nanotubes Lauren Takahashi, Tessui Nakagawa and Keisuke Takahashi Int J Quantum Chem. 2018;118:e25542.

2017.11.06

RNA inverse folding using Monte Carlo tree search Xiufeng Yang, Kazuki Yoshizoe, Akito Taneda and Koji Tsuda Yang et al. BMC Bioinformatics (2017) 18:468 

2017.11.03

Conceptual and practical bases for the high accuracy of machine learning interatomic potentials: Application to elemental titanium Akira Takahashi, Atsuto Seko and Isao Tanaka Phys. Rev. Materials 1, 063801

2017.11.02

Revealing the multi hydrogen bonding state within iron doped amorphous carbon Itsuki Miyazato and Keisuke Takahashi

2017.11.01

Atomistic and electronic structures of functional disordered materials revealed by a combination of quantum-beam measurements and computer simulations Shinji KOHARA Journal of the Ceramic Society of Japan 125 [11] 799-807 2017

2017.11.01

Thermal conductivity of type-I, type-II, and type-VIII pristine silicon clathrates: A first-principles study Payam Norouzzadeh, Jerzy S. Krasinski, and Terumasa Tadano Phys. Rev. B 96, 245201

2017.10.30

Neural network potential for Al-Mg-Si alloys Ryo Kobayashi, Daniele Giofré, Till Junge, Michele Ceriotti, and William A. Curtin  Phys. Rev. Materials 1, 069901 (2017) 

2017.10.30

Neural network potential for Al-Mg-Si alloys Ryo Kobayashi, Daniele Giofré, Till Junge, Michele Ceriotti and William A. Curtin Phys. Rev. Materials 1, 053604

2017.10.26

Machine learning reveals orbital interaction in materials Tien Lam Pham, Hiori Kino, Kiyoyuki Terakura, Takashi Miyake, Koji Tsuda, Ichigaku Takigawa and Hieu Chi Dam Sci. Technol. Adv. Mater. 18 (2017) 757

2017.10.18

Computational and Experimental Investigation of the Electrochemical Stability and Li-Ion Conduction Mechanism of LiZr₂(PO₄)₃ Yusuke Noda, Koki Nakano, Hayami Takeda, Masashi Kotobuki, Li Lu and Masanobu Nakayama Chem. Mater., 2017, 29 (21), pp 8983–8991

2017.10.14

Emergence and magnetic-field variation of chiral-soliton lattice and skyrmion lattice in the strained helimagnet Cu₂OSeO₃ Y. Okamura, Y. Yamasaki, D. Morikawa, T. Honda, V. Ukleev, H. Nakao, Y. Murakami, K. Shibata, F. Kagawa, S. Seki, T. Arima and Y. Tokura PHYSICAL REVIEW B 96, 174417 (2017)

2017.10.12

Indirect Four-Electron Oxygen Reduction Reaction on Carbon Materials Catalysts in Acidic Solutions Guo-Liang Chai, Mauro Boero, Zhufeng Hou, Kiyoyuki Terakura and Wendan Cheng ACS Catal., 2017, 7 (11), pp 7908–7916

2017.10.10

Thermal rectification in restructured graphene with locally modulated temperature dependence of thermal conductivity Anuj Arora, Takuma Hori, Takuma Shiga and Junichiro Shiomi Phys. Rev. B 96, 165419

2017.10.10

Thermal rectification in restructured graphene with locally modulated temperature dependence of thermal conductivity Anuj Arora, Takuma Hori, Takuma Shiga and Junichiro Shiomi Phys. Rev. B 96, 165419

2017.10.01

先進コーティング技術動向 後藤真宏 Yano E plus Number 10/ Page 71～74 2017

2017.09.29

Novel Principles and Nanostructuring Methods for Enhanced Thermoelectrics Takao Mori SMALL Vol.13/Number 45/ Page 1702013-1～1702013-10

2017.09.11

Cu Diffusion in Amorphous Ta₂O₅ Studied with a Simplified Neural Network Potential Wenwen Li, Yasunobu Ando and Satoshi Watanabe J. Phys. Soc. Jpn. 86, 104004 (2017)

2017.09.05

Comparison of approximations in density functional theory calculations: Energetics and structure of binary oxides Yoyo Hinuma, Hiroyuki Hayashi, Yu Kumagai, Isao Tanaka and Fumiyasu Oba Phys. Rev. B 96, 094102

2017.09.01

極低熱伝導率を有する機能性熱遮蔽材料 徐（後藤）一彬 マイクロ・ナノスケールの次世代熱制御技術フォノンエンジニアリング Page 63～73

2017.09.01

Electronic structure of boron based single and multi-layer two dimensional materials  Itsuki Miyazato and Keisuke Takahashi Journal of Applied Physics 122, 104302 (2017)

2017.09.01

第一原理計算による半導体の物性予測と物質探索 大場史康 日沼洋陽 熊谷悠 まてりあ 56巻_9号_554項

2017.08.17

Fast and scalable prediction of local energy at grain boundaries: machine-learning based modeling of first-principles calculations Tomoyuki Tamura, Masayuki Karasuyama, Ryo Kobayashi, Ryuichi Arakawa, Yoshinori Shiihara and Ichiro Takeuchi Modelling and Simulation in Materials Science and Engineering, Volume 25, Number 7

2017.08.04

Structural, Electronic, and Transport Properties of Hybrid SrTiO₃-Graphene and Carbon Nanoribbon Interfaces Jakub D. Baran, Christopher Eames, Keisuke Takahashi, Marco Molinari, M. Saiful Islam, and Stephen C. Parker Chem. Mater., 2017, 29 (17), pp 7364–7370

2017.08.02

Prediction of thermal boundary resistance by the machine learning method Tianzhuo Zhan, Lei Fang and  Yibin Xu Scientific REPORTS  7: 7109

2017.08.01

実験的熱電特性のデータベース化に向けた論文データ収集WebシステムStarry dataの開発 桂 ゆかり, 熊谷 将也, 郡司 咲子, 今井 庸二, 木村 薫 粉体および粉末冶金 2017 年 64 巻 8 号 p. 467-470

2017.07.21

MI²I（情報統合型物質・材料開発イニシアティブ）チュートリアルセミナー第3回開催報告 石井 真史 JSIAM Online Magazine G1703B

2017.07.21

 MI²I（情報統合型物質・材料開発イニシアティブ）チュートリアルセミナー第2回開催報告 石井 真史 JSIAM Online Magazine G1703A

2017.07.21

MI²I（情報統合型物質・材料開発イニシアティブ）チュートリアルセミナー第4回開催報告 石井 真史 JSIAM Online Magazine G1703C

2017.07.14

Carrier-Induced Band-Gap Variation and Point Defects in Zn₃N₂from First Principles Yu Kumagai, Kou Harada, Hirofumi Akamatsu, Kosuke Matsuzaki, and Fumiyasu Oba Phys. Rev. Applied 8, 014015

2017.07.12

Empirical interatomic potentials optimized for phonon properties Andrew Rohskopf, Hamid R. Seyf, Kiarash Gordiz, Terumasa Tadano and Asegun Henry npj Computational Materials (2017) 3:27

2017.07.05

Combination of first-principles molecular dynamics and XANES simulations for LiCoO₂-electrolyte interfacial reactions in a lithium-ion battery Tomoyuki Tamura, Masanori Kohyama and Shuji Ogata Phys. Rev. B 96, 035107

2017.07.01

 リチウムイオン電池の量子材料設計 小山幸典 田中功 まてりあ 56巻_7号_430頁

2017.06.15

MDTS: automatic complex materials design using Monte Carlo tree search Thaer M. Dieba, Shenghong Ju, Kazuki Yoshizoe, Zhufeng Hou, Junichiro Shiomia and Koji Tsuda SCIENCE AND TECHNOLOGY OF ADVANCED MATERIALS, 2017 VOL. 18, NO. 1, 498–503

2017.06.15

 Control of p-type and n-type thermoelectric properties of bismuth telluride thin films by combinatorial sputter coating technology Masahiro Gotoa, Michiko Sasakib, Yibin Xu, Tianzhuo Zhan, Yukihiro Isoda and Yoshikazu Shinohara Applied Surface Science Volume 407, Pages 405–411

2017.06.13

Comparative Study of Exchange–Correlation Functional and Potential for Evaluating Thermoelectric Transport Properties in d0 Perovskite Oxides Isao Ohkubo and Takao Mori J. Phys. Soc. Jpn. 86, 074705 (2017) [7 Pages]

2017.06.12

 Na-Excess Cation-Disordered Rocksalt Oxide: Na_1.3Nb_0.3Mn_0.4O₂ Kei Sato, Masanobu Nakayama, Alexey M. Glushenkov, Takahiro Mukai, Yu Hashimoto, Keisuke Yamanaka, Masashi Yoshimura, Toshiaki Ohta and Naoaki Yabuuchi Chem. Mater. 2017, 29, 5043−5047

2017.06.12

Na-Excess Cation-Disordered Rocksalt Oxide: Na_1.3Nb_0.3Mn_0.4O₂ Kei Sato, Masanobu Nakayama, Alexey M. Glushenkov, Takahiro Mukai, Yu Hashimoto, Keisuke Yamanaka, Masashi Yoshimura, Toshiaki Ohta and Naoaki Yabuuchi Chem. Mater., 2017, 29 (12), pp 5043–5047

2017.06.08

Two-Electron Oxygen Reduction on Carbon Materials Catalysts: Mechanisms and Active Sites Guo-Liang Chai, Zhufeng Hou, Takashi Ikeda and Kiyoyuki Terakura J. Phys. Chem. C, 2017, 121 (27), pp 14524–14533

2017.05.31

 Formation of metallic cation-oxygen network for anomalous thermal expansion coefficients in binary phosphate glass Yohei Onodera, Shinji Kohara, Hirokazu Masai, Akitoshi Koreeda, Shun Okamura and Takahiro Ohkubo Nature Communications 8, Article number: 15449 (2017)

2017.05.30

Global search for low-lying crystal structures using the artificial force induced reaction method: A case study on carbon Makito Takagi, Tetsuya Taketsugu, Hiori Kino, Yoshitaka Tateyama, Kiyoyuki Terakura and Satoshi Maeda Phys. Rev. B 95, 184110

2017.05.26

 Virtual substrate method for nanomaterials characterization Bo Da, Jiangwei Liu, Mahito Yamamoto, Yoshihiro Ueda, Kazuyuki Watanabe, Nguyen Thanh Cuong, Songlin Li, Kazuhito Tsukagoshi, Hideki Yoshikawa, Hideo Iwai, Shigeo Tanuma, Hongxuan Guo, Zhaoshun Gao, Xia Sun and Zejun Ding Nature Communications 8, Article number: 15629 (2017)

2017.05.17

 Designing Nanostructures for Phonon Transport via Bayesian Optimization Shenghong Ju, Takuma Shiga, Lei Feng, Zhufeng Hou, Koji Tsuda, and Junichiro Shiomi Phys. Rev. X 7, 021024

2017.05.17

Designing Nanostructures for Phonon Transport via Bayesian Optimization Shenghong Ju, Takuma Shiga, Lei Feng, Zhufeng Hou, Koji Tsuda and Junichiro Shiomi Phys. Rev. X 7, 021024

2017.05.16

Absolute determination of optical constants by reflection electron energy loss spectroscopy H. Xu, B. Da, J. Tóth, K. Tőkési and Z. J. Ding Phys. Rev. B 95, 195417

2017.05.15

Gaussian Markov Random Field Model without Boundary Conditions Shun Katakami, Hirotaka Sakamoto, Shin Murata and Masato Okada J. Phys. Soc. Jpn. 86, 064801 (2017)

2017.05.12

 Pore configuration landscape of granular crystallization M. Saadatfar, H. Takeuchi, V. Robins, N. Francois and Y. Hiraoka Nature Communications 8, Article number: 15082 (2017)

2017.05.10

Experimental and Theoretical Investigation of the Structural Role of Titanium Oxide in CaO-P₂O₅−TiO₂ Invert Glass Hirotaka Maeda, Tomoyuki Tamura and Toshihiro Kasuga J. Phys. Chem. B, 2017, 121 (21), pp 5433–5438

2017.05.01

 Descriptors for predicting the lattice constant of body centered cubic crystal Keisuke Takahashi, Lauren Takahashi, Jakub D. Baran and Yuzuru Tanaka The Journal of Chemical Physics 146, 204104 (2017)

2017.04.21

Study of optical and electronic properties of nickel from reflection electron energy loss spectra H.Xu, L.H.Yang, B.Da, J.Tóth, K.Tőkési and Z.J.Ding Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms Volume 406 Pages 475-481

2017.04.19

Representation of compounds for machine-learning prediction of physical properties Atsuto Seko, Hiroyuki Hayashi, Keita Nakayama, Akira Takahashi and Isao Tanaka Phys. Rev. B 95, 144110

2017.04.04

Proposal of novel measurement method for thermal diffusivity from infrared thermal movie Yoichi Okamoto, Shin Watanabe, Kento Ogata, Koji Hiramatsu, Hisashi Miyazaki and Jun Morimoto Japanese Journal of Applied Physics, Volume 56, Number 5

2017.04.01

 Bayesian molecular design with a chemical language model Hisaki Ikebata, Kenta Hongo, Tetsu Isomura, Ryo Maezono and Ryo Yoshida  Journal of Computer-Aided Molecular Design Volume 31, Issue 4, pp 379–391

2017.04.01

Detailed Structure Analyses of Inhomogeneous Amorphous Silicon Monoxide Akihiko HIRATA, Shinji KOHARA, Hideto IMAI and Mingwei CHEN 日本結晶学会誌 59，159-165（2017）

2017.03.31

Model-Mapped RPA for Determining the Effective Coulomb Interaction Hirofumi Sakakibara, Seung Woo Jang, Hiori Kino, Myung Joon Han, Kazuhiko Kuroki and Takao Kotani J. Phys. Soc. Jpn. 86, 044714 (2017) [5 Pages]

2017.03.29

First-Principles Selection of Solute Elements for Er-Stabilized Bi2O3 Oxide-Ion Conductor with Improved Long-Term Stability at Moderate Temperatures Kazuki Shitara, Takafumi Moriasa, Akifumi Sumitani, Atsuto Seko, Hiroyuki Hayashi, Yukinori Koyama, Rong Huang, Donglin Han, Hiroki Moriwake and Isao Tanaka Chem. Mater., 2017, 29 (8), pp 3763–3768

2017.03.24

 Improper Ferroelectricity in Stuffed Aluminate Sodalites for Pyroelectric Energy Harvesting  Yusaku Maeda, Toru Wakamatsu, Ayako Konishi, Hiroki Moriwake, Chikako Moriyoshi, Yoshihiro Kuroiwa, Kenji Tanabe, Ichiro Terasaki, and Hiroki Taniguchi Phys. Rev. Applied 7, 034012

2017.03.14

 Theory of ionization potentials of nonmetallic solids Yu Kumagai, Keith T. Butler, Aron Walsh, and Fumiyasu Oba Phys. Rev. B 95, 125309

2017.03.08

Electronic Structure Rearrangements in Hybrid Ribozyme/Protein Catalysis Jiyoung Kang, Hiori Kino, Martin J. Field and Masaru Tateno J. Phys. Soc. Jpn. 86, 044801 (2017) [7 Pages]

2017.03.01

 Structural stability and electronic properties of an octagonal allotrope of two dimensional boron nitride Lauren Takahashi and Keisuke Takahashi The Journal of Physical Chemistry C 2017, 46, 4259-4264

2017.03.01

Calculation of Surface Excitation Parameters by a Monte Carlo Method Zhe Zheng, Bo Da, Shi-feng Mao and Ze-jun Ding Chinese Journal of Chemical Physics 30, 83 (2017)

2017.02.01

 Prediction of positron-annihilation parameters for vacancy-type defects in ternary alloy semiconductors by data-scientific approach Shoji Ishibashi,Hiori Kino,Akira Uedono,Takashi Miyake and Kiyoyuki Terakura Journal of Physics: Conference Series, Volume 791, 012023 1-5 (2017).

2017.01.30

Role of Databases for Science and Technology (7) Tetsuya Baba, Erina Fujita and Yibin Xu 熱物性

2017.01.25

 Method for Estimating Spin-Spin Interactions from Magnetization Curves, Ryo Tamura and Koji Hukushima Physical Review B 95, 064407-1-8 (2017).

2017.01.14

 Unveiling descriptors for predicting the bulk modulus of amorphous carbon, Keisuke Takahashi Physical Review B 95, 054110 Vol. 95, Iss. 5  

2017.01.14

Unveiling descriptors for predicting the bulk modulus of amorphous carbon Keisuke Takahashi and Yuzuru Tanaka Phys. Rev. B 95, 054110

2017.01.13

Mode decomposition based on crystallographic symmetry in the band-unfolding method Yuji Ikeda, Abel Carreras, Atsuto Seko, Atsushi Togo and Isao Tanaka Phys. Rev. B 95, 024305

2017.01.08

Enhanced robustness of evolving open systems by the bidirectionality of interactions between elements Fumiko Ogushi, János Kertész, Kimmo Kaski and Takashi Shimada Scientific Reportsvolume 7, Article number: 6978 (2017)

2017.01.04

 "Role of descriptors in predicting the dissolution energy of embedded oxides and the bulk modulus of oxide-embedded iron" Keisuke Takahashi and Yuzuru Tanaka PHYSICAL REVIEW B Vol.95, 014101

2017.01.03

 Band alignment of semiconductors and insulators using dielectric-dependent hybrid functionals: Toward high-throughput evaluation Yoyo Hinuma, Yu Kumagai, Isao Tanaka, and Fumiyasu Oba Phys. Rev. B 95, 075302