Research

Prospective undergraduate (thesis) students and applicants to our graduate program are encouraged to read this page.

Unusual Spin Structures in Momentum Space

We study unusual spin structures and their associated physical properties in systems such as bismuth thin films, ferroelectric bulk materials, graphene on Ni substrates, and oxide artificial superlattice interfaces.

Magnetism in Graphene

Graphene exhibits magnetism when edges are introduced. We demonstrated that electronic states and magnetism can be controlled via carrier doping for both zigzag and armchair edges. This work was also highlighted in Nature Physics Research Highlights .

Berry Phase and Related Phenomena

Electric polarization, the order parameter of ferroelectricity, is described by the Berry phase of Bloch wave functions. We develop computational methods based on the Berry phase approach and apply them to dielectric materials. We also investigate contributions of Berry curvature to thermoelectric coefficients.

External Funding

FY2026–FY2028

[Cooperating Institution] Building a Co-Creation Platform for Materials Science Linked to Next-Generation HPC and Measurement

(MEXT Next-Generation Computational Science Grand Reach Program, Category D: Early Development in Key Technology Areas, Selected projects)

FY2026–FY2029

[Principal Investigator] Development of First-Principles Methods for Real-Space Imaging of Topological Quantum Transport and Data Assimilation

(JSPS KAKENHI, Scientific Research B, 26K02924)

FY2025–FY2027

[Co-Investigator] Construction of a System Coupled to Molecular Rotation for Efficient Solid-State Proton Conduction

(JSPS KAKENHI, Scientific Research B, Principal Investigator: Motohiro Mizuno, 25K01601)

FY2024–FY2028

[Co-Investigator] Development of Fast Berry-Phase Calculation Methods for Electronic Structure Calculations and Applications to Energy Conversion Materials

(JSPS KAKENHI, Scientific Research B, Principal Investigator: Naoya Yamaguchi, 24K02950)

FY2024–FY2028

[Co-Investigator] Elucidation of Orbital Symmetry Effects in Spin–Orbit Torque and Development of Efficient High-Capacity Spin Devices

(JSPS KAKENHI, Scientific Research S, Principal Investigator: Yoshiaki Saito, 25K24633; former number: 24H00030)

FY2023–FY2025

[Co-Investigator] Novel Cross Responses Enabled by Nonrelativistic Spin–Orbit Coupling in Strongly Correlated Organic and Inorganic Systems

(JSPS KAKENHI, Scientific Research B, Principal Investigator: Atsushi Naka, 23K25826; former number: 23H01129)

FY2022–FY2023

[Principal Investigator] First-Principles Calculations of Thermoelectric Effects and Spin–Orbit Coupling Coefficients in Incommensurate van der Waals Heterostructures

(JSPS KAKENHI, Transformative Research Areas A, “2.5D Materials Science,” Publicly Offered Research, 22H05452)

FY2022–FY2025

[Principal Investigator] First-Principles Materials Design of Spin Conversion Materials through Nanostructure Prediction

(JSPS KAKENHI, Scientific Research C, 22K04862)

FY2022–FY2024

[Principal Investigator] Data-Driven Computational Design of High-Performance Thermoelectric Materials in Atomic-Layer and Topological Materials

(JST SICORP, e-ASIA Joint Research Program, JPMJSC21E3)

FY2022–FY2024

[Co-Investigator] Local Structure Analysis for the Rational Design of Proton-Conducting Self-Assembled Membranes

(JSPS KAKENHI, Scientific Research B, Principal Investigator: Motohiro Mizuno, 23K23157; former number: 22H01889)

FY2019–FY2021

[Co-Investigator] Development of Highly Proton-Conducting Materials through Optimization of Molecular Motion Spaces

(JSPS KAKENHI, Scientific Research B, Principal Investigator: Motohiro Mizuno, 19H02554)

FY2018–FY2019

[Principal Investigator] Design of Topological Thermoelectric Materials Induced by Nanoscale Spin Structures

(JSPS KAKENHI, Innovative Areas, “Discrete Geometry for Materials Discovery,” Publicly Offered Research, 18H04481)

FY2017–FY2018

[Principal Investigator] First-Principles Design of Nanoscale Spin Conversion Materials

(JSPS KAKENHI, Innovative Areas, “Nano Spin Conversion Science,” Publicly Offered Research, 17H05180)

FY2016–FY2020

[Principal Investigator] First-Principles Design of Thermoelectric Nanomaterials Using Anomalous Quantum Transport

(JSPS KAKENHI, Scientific Research C, 16K04875)

FY2015–FY2016

[Principal Investigator] First-Principles Estimation of Interfacial Electric Fields and Spin–Orbit Coupling Coefficients and Design of Spin Conversion Materials

(JSPS KAKENHI, Innovative Areas, “Nano Spin Conversion Science,” Publicly Offered Research, 15H01015)

FY2014–FY2015

[Collaborating Investigator] Simulation Studies for Using Muon Microscopy as a Hydrogen Probe

(JSPS KAKENHI, Innovative Areas, Principal Investigator: Mineo Saito, 26108708)

FY2014–FY2017

[Co-Investigator] Development of Needs-Based Teaching Materials for Undergraduate Computational Science Education

(JSPS KAKENHI, Challenging Exploratory Research, Principal Investigator: Hiroshi Iwasaki, 26560084)

FY2013–FY2016

[Principal Investigator] First-Principles Exploration of Giant Rashba Systems at Ferroelectric Nanointerfaces and Investigation of the Origin of Spin Currents

(JSPS KAKENHI, Young Scientists B, 25790007)

[Co-Investigator] Simulations of Substrate-Induced Properties in Graphene

(JSPS KAKENHI, Scientific Research C, Principal Investigator: Mineo Saito, 25390008)

FY2013–FY2014

[Principal Investigator] Large-Scale First-Principles Calculations of Transition-Metal Oxide Artificial Superlattices

(JSPS KAKENHI, Innovative Areas, “Materials Design through Computics,” Publicly Offered Research, 25104714)

FY2010–FY2011

[Co-Investigator] Simulations of the Structures and Properties of Adatoms and Impurities in Nanotubes

(JSPS KAKENHI, Priority Areas, Principal Investigator: Mineo Saito, 22016003)

FY2007–FY2008

[Principal Investigator] First-Principles Investigation of the Mechanism of Electric Polarization in Multiferroics

(JSPS KAKENHI, Young Scientists B, 19740182)

Supercomputer Projects (ISSP, The University of Tokyo)

FY2026

Development and application of first-principles computational methods for band-structure representations and physical properties in non-periodic systems

Development of First-Principles Transport and Response Analysis Methods for Large-Scale Disordered Systems

FY2025

Development and application of first-principles computational methods for real-space analysis of transport coefficients

Development and Application of First-Principles Methods for Spin Conversion Materials

Large-Scale First-Principles Calculations of the Intrinsic Anomalous Hall Effect and Band-Unfolding Analysis in the Weyl Semimetal Co₂MnGa with Low-Density Defects

FY2024

Development of a first-principles computational method for thermoelectric effects in thin film systems and application to van der Waals systems

Development and application of computational programs for spin conversion physical properties using first-principles methods

FY2023

Development and applications of first-principles computational methods using Berry phase of Bloch wavefunctions

First-principles calculation of van der Waals magnet

FY2022

First-principles calculation of thermoelectric properties in atomic-layer and topological materials

Development of an accurate and efficient method for calculating the anomalous Hall effect

FY2021

First-Principles Calculation of Spin Splitting and Anomalous Hall Conductivity in Energy Conversion Materials

First-principles study of interface structure prediction and electronic structures

FY2020

First-principles calculation of anomalous Hall coefficient in metallic ferromagnet by using Berry phase approach

First-Principles Calculations of Two-Dimensional Materials and Surface Alloys

FY2019

First-principles study of electric-field effects in magnetic insulators

First-Principles Crystal Structure Prediction of Magnetic Thermoelectric Materials

FY2018

First-principles studies of topological thermoelectric materials and spin conversion materials

FY2017

First-principles calculations of spin structures at surfaces and interfaces, Rashba effects at oxide/noble-metal interfaces, and magnetic stability and transport properties in oxide thin films and interfaces

FY2016

First-principles design of thermoelectric materials based on Berry-curvature landscapes; calculations of oxide thin films and interfaces; studies of anomalous thermoelectric effects

FY2015

First-principles calculations of spin–orbit coupling coefficients at semiconductor surfaces and interfaces, spin–orbit fields, and thermopower

FY2014

First-principles calculations of transition-metal oxide interfaces and oxide topological insulators

FY2013

First-principles calculations of spin splitting at oxide surfaces and interfaces and transition-metal oxide artificial superlattices

FY2012

First-principles studies of Rashba effects in spintronics materials and spin splitting in polar insulators

FY2011

First-principles calculations of noncollinear magnetism in real and momentum space