- NARA.Jun@nims.go.jp
- Address
- 305-0044 1-1 Namiki Tsukuba Ibaraki JAPAN [Access]
Research
- Keywords
表面構造、ナノ構造、伝導特性
PublicationsNIMS affiliated publications since 2004.
Research papers
- NARA, Jun, SASAKI, Taizo, 大野隆史. THEORY of Adsorption and eiffusion of Si Adatoms on H/Si(100)Stepped Surface.. Journal of Crystal Growth. ()
- Yoshiki Sakuma, Keisuke Atsumi, Takanobu Hiroto, Jun Nara, Akihiro Ohtake, Yuki Ono, Takashi Matsumoto, Yukihiro Muta, Kai Takeda, Emi Kano, Toshiki Yasuno, Xu Yang, Nobuyuki Ikarashi, Asato Suzuki, Michio Ikezawa, Shuhong Li, Tomonori Nishimura, Kaito Kanahashi, Kosuke Nagashio. Self-aligned and self-limiting van der Waals epitaxy of monolayer MoS2 for scalable 2D electronics. Nature Communications. 17 [1] (2026) 602 10.1038/s41467-026-68320-8 Open Access
- NARA, Jun, SASAKI, Taizo, OHNO, Takahisa. First-principles calculations on diffusion of Si adatoms on H/Si(001)-(2×1)surface. applied surface science. (1998) 254-259
Proceedings
- TAJIMA, Nobuo, KANEKO, Tomoaki, YAMASAKI, Takahiro, NARA, Jun, Tatsuo Schimizu, Koichi Kato. A first principles study on the C=C defects near SiC/SiO2 interface: Defect passivation by double bond saturation. Proceedings of Solid State Device Material. (2017) 1077-1078
- 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. (2016) 429-432 10.4028/www.scientific.net/msf.858.429
- TAJIMA, Nobuo, KANEKO, Tomoaki, NARA, Jun, OHNO, Takahisa. A first principles study on CVD graphene growth on copper surface: C-C bonding reactions at graphene edges. EXTENDED ABSTRACT OF SOLID STATE DEVICE MATERIALS. (2014) 346-347
Presentations
- Emi Kano, NARA, Jun, Keisuke Atsumi, Shuhong Li, Tomonori Nishimura, Kaito Kanahashi, UZUHASHI, Jun, Kosuke Nagashio, SAKUMA, Yoshiki, Nobuyuki Ikarashi. Atomic resolution analysis of highly oriented MoS2/sapphire interface. 2026 International Conference on Solid State Devices and Materials. 2026
- SAKUMA, Yoshiki, HIROTO, Takanobu, NARA, Jun, OHTAKE, Akihiro, 小野 祐樹, 松本 貴士. Grain Boundary-mediated Self-aligned Single Crystallization of MoS2 Monolayers on Sapphire Substrates in MOCVD. RPGR 2025 (The 16th International Conference on Recent Progress in Graphene and 2D Materials Research). 2025
- OHTAKE, Akihiro, NARA, Jun, SAKUMA, Yoshiki. Epitaxial orientation of monolayer MoS2(0001) on sapphire. RPGR 2025 (The 16th International Conference on Recent Progress in Graphene and 2D Materials Research). 2025
Published patent applications
Society memberships
応用物理学会, 日本物理学会, 日本表面真空学会
Research Center for Materials Nanoarchitectonics (MANA)
Development of DFT program, PHASE/0 and its application
PHASE/0，DFT，Electronic states，Low-dimentional materials，Battery materials
Overview
In recent years, computer simulations have become indispensable in materials research. In particular, they are expected to play a key role in the development of new materials, as well as in the investigation of the mechanisms underlying their properties. Also, they are expected to have high accuracy, large-scale capability, high-speed calculations and a wide range of analysis functions. We have developed a first-principles electronic structure calculation program PHASE/0, based on density functional theory to meet these requirements. Equipped with a variety of analytical functions, it enables direct comparison with experiments. It also provides a range of tools for analysis and visualization, as well as a graphical user interface (GUI) that simplifies them. We have made this program publicly available and apply it to research on materials such as low-dimensional systems, battery materials.
Novelty and originality
● It offers high-speed calculations and a wide range of physical property analysis functions, such as dielectric constant and EELS calculations.
● It is possible to execute calculations in the same way across a wide range of computer systems, from Windows PCs to "Fugaku" supercomputers.
● GUI and tools are offered for high usability.
Details
The first-principles electronic structure calculation program PHASE/0 (left figure) is based on the density functional theory and enables high-precision, high-speed calculations for various systems, including metals, semiconductors, and insulators. Furthermore, calculations can be executed in the same way across a wide range of computer systems, from Windows PCs to "Fugaku" supercomputers, allowing users to switch platforms as necessary. We have applied this program to investigate low-dimensional materials, such as MoTe₂ films grown on GaAs (top-right figure) and homo- or hetero-twisted bilayer systems, as well as fuel cell materials such as the ionomer/water/platinum catalyst interface (bottom-right figure).
Summary
● Development of various materials for electronic devices, rechargeable batteries, fuel cells, and other applications
● Understanding the mechanisms behind phenomena and physical properties
● Application to large-scale systems through combination with classical molecular dynamics and machine learning
