Atomic structure and electronic properties of adsorbate-substrate interface systems

Research Aim

To create a new functional element that operates at a practical level by arranging the organic molecules on the surface of the substrate, it is necessary to understand the electronic state of the surface at the atomic level. The purpose of this study is to investigate by theoretical calculations a response to: the stable atomic structure in molecule system built on a surface; the electronic and spin properties in thermal equilibrium; and external fields such as optical and electric fields.

Role and Need in the Group

Together with the experimental groups in this area, we will conduct a theoretical analysis in line with the most advanced experimental results in the area, such as single-molecule magnets, two-dimensional components under a strong magnetic field, and surface electrical conductivity. We will also work with the theory groups in this area on difficult problems such as a theory of conduction under a finite bias voltage that considers the strong electron correlation effect.

Research Content

(1) Elucidation of the stable atomic structure of the interface:
Injection efficiency of electron and spin to the molecular structure is sensitive to many things including adsorption sites, therefore determination of a stable interfacial atomic structure is important. We will clarify the first-principles DFT calculation program and the stable atomic arrangement of adsorption surfaces.
(2) Detailed elucidation of the one-electron state:
We will conduct semi-infinite system DFT calculations using the embedded Green method and examine in detail the electronic state of surfaces. We will calculate the tunnel current for the electrode–molecule–electrode system and consider the injection efficiency of electronic and spin current.
(3) Elucidation of strong correlation effects and dynamic response to external fields:
We will examine physical phenomena, such as the Kondo effect, derived from quantum many-body calculation and quantum chemical calculations by using a model Hamiltonian that captures the essence of a system. We will also elucidate the non-linear response to light and electronic fields of the adsorbed molecules through the simultaneous integration of the Maxwell-Schrödinger equation.

Others

Members

Research representative: Hiroshi Ishida Professor / Nihon University College of Humanities and Sciences

Member of the research project: Tokuei Sako Associate Professor / Nihon University College of Science and Technology

Researchers coordinated with: Yoshitada Morikawa Professor / Osaka University Graduate School of Engineering

Member of the research project: Yuji Hamamoto Assistant Professor / Osaka University Graduate School of Engineering

Papers List

2017

[14] Topological invariants of band insulators derived from the local-orbital based embedding potential

H. Ishida; A. Liebsch; D. Wortmann Physical Review B, 96, 12, 125413-1 - 125413-14, 2017/9/11 DOI: 10.1103/PhysRevB.96.125413

2016

[13] Decay length of surface-state wave functions on Bi(111)

[9] Maxwell-Schrödinger hybrid simulation for optically controlling quantum states: A scheme for designing control pulse

T. Takeuchi; S. Ohnuki; T. Sako Phys. Rev. A, 91, 033401-1 - 13, 2015/03/03 DOI: 10.1103/PhysRevA.91.033401

[8] On the cluster structure of linear-chain fermionic wave functions

J. Paldus; T. Sako; G.H.F. Diercksen J. Math. Chem., 53, 2, 629 - 650, 2015/02/01 DOI: 10.1007/s10910-014-0445-7

[7] Electronic structure of the 4 × 4 silicene monolayer on semi-infinite Ag(111)

H. Ishida; Y. Hamamoto; Y. Morikawa; E. Minamitani; R. Arafune; N. Takagi New Journal of Physics, 17, 1, 015013 - [1-8], 2015/1/27 DOI: doi:10.1088/1367-2630/17/1/015013

2014

[6] Comparison Between Maxwell–Schrödinger and Maxwell–Newton Hybrid Simulations for Multi-Well Electrostatic Potential

## Atomic structure and electronic properties of adsorbate-substrate interface systems

## Research Aim

To create a new functional element that operates at a practical level by arranging the organic molecules on the surface of the substrate, it is necessary to understand the electronic state of the surface at the atomic level. The purpose of this study is to investigate by theoretical calculations a response to: the stable atomic structure in molecule system built on a surface; the electronic and spin properties in thermal equilibrium; and external fields such as optical and electric fields.

## Role and Need in the Group

Together with the experimental groups in this area, we will conduct a theoretical analysis in line with the most advanced experimental results in the area, such as single-molecule magnets, two-dimensional components under a strong magnetic field, and surface electrical conductivity. We will also work with the theory groups in this area on difficult problems such as a theory of conduction under a finite bias voltage that considers the strong electron correlation effect.

## Research Content

(1) Elucidation of the stable atomic structure of the interface: Injection efficiency of electron and spin to the molecular structure is sensitive to many things including adsorption sites, therefore determination of a stable interfacial atomic structure is important. We will clarify the first-principles DFT calculation program and the stable atomic arrangement of adsorption surfaces. (2) Detailed elucidation of the one-electron state: We will conduct semi-infinite system DFT calculations using the embedded Green method and examine in detail the electronic state of surfaces. We will calculate the tunnel current for the electrode–molecule–electrode system and consider the injection efficiency of electronic and spin current. (3) Elucidation of strong correlation effects and dynamic response to external fields: We will examine physical phenomena, such as the Kondo effect, derived from quantum many-body calculation and quantum chemical calculations by using a model Hamiltonian that captures the essence of a system. We will also elucidate the non-linear response to light and electronic fields of the adsorbed molecules through the simultaneous integration of the Maxwell-Schrödinger equation.

## Others

## Members

Hiroshi IshidaProfessor / Nihon University College of Humanities and SciencesTokuei SakoAssociate Professor / Nihon University College of Science and TechnologyYoshitada MorikawaProfessor / Osaka University Graduate School of EngineeringYuji HamamotoAssistant Professor / Osaka University Graduate School of Engineering## Papers List

## 2017

[14] Topological invariants of band insulators derived from the local-orbital based embedding potentialH. Ishida; A. Liebsch; D. Wortmann

Physical Review B,96, 12, 125413-1 - 125413-14, 2017/9/11DOI: 10.1103/PhysRevB.96.125413

## 2016

[13] Decay length of surface-state wave functions on Bi(111)H. Ishida

Journal of Physics: Condensed Matter,29, 1, 1 - 7, 2016/11/10DOI: 10.1088/0953-8984/29/1/015002

[12] Microscopic theory of the residual surface resistivity of Rashba electronsJ. Bouaziz; S. Lounis; S. Bluegel; H. Ishida

Physical Review B,94, 4, 045433-1 - 045433-12, 2016/7/26DOI: 10.1103/PhysRevB.94.045433

[11] Self-consistent van der Waals density functional study of benzene adsorption on Si(100)Yuji Hamamoto; Ikutaro Hamada; Kouji Inagaki; Yoshitada Morikawa

PHYSICAL REVIEW B,93, 24, 245440-1 - 245440-9, 2016/6/30DOI: 10.1103/PhysRevB.93.245440

[10] Relationship between embedding-potential eigenvalues and topological invariants of time-reversal invariant band insulatorsH. Ishida; D. Wortmann

Physical Review B,93, 11, 115415, 2016/3/9DOI: 10.1103/PhysRevB.93.115415

## 2015

[9] Maxwell-Schrödinger hybrid simulation for optically controlling quantum states: A scheme for designing control pulseT. Takeuchi; S. Ohnuki; T. Sako

Phys. Rev. A,91, 033401-1 - 13, 2015/03/03DOI: 10.1103/PhysRevA.91.033401

[8] On the cluster structure of linear-chain fermionic wave functionsJ. Paldus; T. Sako; G.H.F. Diercksen

J. Math. Chem.,53, 2, 629 - 650, 2015/02/01DOI: 10.1007/s10910-014-0445-7

[7] Electronic structure of the 4 × 4 silicene monolayer on semi-infinite Ag(111)H. Ishida; Y. Hamamoto; Y. Morikawa; E. Minamitani; R. Arafune; N. Takagi

New Journal of Physics,17, 1, 015013 - [1-8], 2015/1/27DOI: doi:10.1088/1367-2630/17/1/015013

## 2014

[6] Comparison Between Maxwell–Schrödinger and Maxwell–Newton Hybrid Simulations for Multi-Well Electrostatic PotentialT.Takeuchi; S.Ohnuki; T.Sako

IEEE Journal of Quantum Electronics,50, 5, 334 - 339, 2014/03/20DOI: 10.1109/JQE.2014.2310196

[5] Hybrid Simulation of Maxwell-Schrödinger Equations for Multi-Physics Problems Characterized by Anharmonic Electrostatic PotentialT. Takeuchi; S. Ohnuki; T. Sako

Progress in Electromagnetics Research,148, 73 - 82, 2014DOI: 10.2528/PIER14063001

[4] Rashba spin splitting of Shockley surface states on semi-infinite crystalsH. Ishida

Physical Review B,90, 23, 235422 - [1-15], 2014/12/15DOI: 10.1103/PhysRevB.90.235422

[3] Buried topological edge state associated with interface between topological band insulator and Mott insulatorH. Ishida; A. Liebsch

Physical Review B,90, 20, 205134 - [1-11], 2014/11/24DOI: 10.1103/PhysRevB.90.205134

[2] Photoelectron-photoion correlation in ultrafast multichannel photoionization of ArR. Itakura; M. Fushitani; A. Hishikawa; T. Sako

Journal of Physics B,47, 19, 195602-1 - 9, 2014/10/14DOI: 10.1088/0953-4075/47/19/195602

[1] Angular correlation in He and He-like atomic ions: A manifestation of the genuine and conjugate Fermi holesT. Sako; J. Paldus; G.H.F. Diercksen

Physical Review A,89, 6, 062501-1 - 9, 2014/06/03DOI: 10.1103/PhysRevA.89.062501