Development of large-scale first-principles spin-transport simulator and design of interface for high performance devices

2021 Fiscal Year Final Research Report

• Project/Area Number: 16H03865
• Research Category: Grant-in-Aid for Scientific Research (B)
• Allocation Type: Single-year Grants
• Section: 一般
• Research Field: Thin film/Surface and interfacial physical properties
• Research Institution: Kobe University (2019, 2021); University of Tsukuba (2016-2018)
• Principal Investigator: Ono Tomoya 神戸大学, 工学研究科, 教授 (80335372)
• Co-Investigator(Kenkyū-buntansha): 植本 光治 神戸大学, 工学研究科, 助教 (90748500)
• Project Period (FY): 2016-04-01 – 2020-03-31
• Keywords: 第一原理計算 / 伝導特性 / スピントロニクス

Outline of Final Research Achievements

The large-scale first-principles spin-transport calculation method based on the real-space finite-difference method and the code RSPACE have been developed. We performed spin-transport simulations using RSPACE. In the development of the code, by combining the Green's functions of scattering region, which are calculated in divided subspaces, the transport simulation for the carbon nanotube consisting more than 190,000 atoms has been achieved. This simulation employs one of the largest models among the first-principles transport-property calculation. In addition, using RSPACE, we have investigated the spin-polarized transport property in graphene based magnetic tunnel junctions and found that the graphene plays an important role for spin-transport property.

Free Research Field

計算物質科学

Academic Significance and Societal Importance of the Research Achievements

これからの情報化社会では高性能情報処理デバイスが必要であり、次世代デバイスの開発は喫緊の課題である。デバイスはナノサイズに微細化されており、デバイスの高性能化にはデバイス中を流れる電子の挙動を理解し制御する必要がある。量子力学に基づく計算法は電子の動きを正確に予測できるものの膨大な計算が必要である。本課題は、スーパーコンピュータを用いて膨大な計算を処理する計算手法・コードを開発し、その有用性を示したものである。