First-principles Calculations In Real-space Formalism: Electronic Configurations And Transport Properties Of Nanostructures

Electronic Configurations and Transport Properties of Nanostructures

Kikuji Hirose, Tomoya Ono, Yoshitaka Fujimoto

• Publisher: ICP
• Year: 2005
• ISBN:
  9781860946530
• Topic: Physical Sciences
• Subtopic: Physics
• Index: Physics

With cutting-edge materials and minute electronic devices being produced by the latest nanoscale fabrication technology, it is essential for scientists and engineers to rely on first-principles (ab initio) calculation methods to fully understand the electronic configurations and transport properties of nanostructures. It is now imperative to introduce practical and tractable calculation methods that accurately describe the physics in nanostructures suspended between electrodes.This timely volume addresses novel methods for calculating electronic transport properties using real-space formalisms free from geometrical restrictions. The book comprises two parts: The first details the basic formalism of the real-space finite-difference method and its applications. This provides the theoretical foundation for the second part of the book, which presents the methods for calculating the properties of electronic transport through nanostructures sandwiched by semi-infinite electrodes.

Table of contents

• Preface
• Contents
• PART I Real-Space Finite-Difference Method for First-Principles Calculations
• PART II Electronic Transport through Nanostructures between Semi-Infinite Electrodes
• Appendix A Formulas for Long-Range Potentials under Various Boundary Conditions
• Appendix B Tight-Binding Approach Based on the Overbridging Boundary-Matching Scheme
• Bibliography
• Index