by Kikuji Hirose (Osaka University, Japan) , Tomoya Ono (Osaka University, Japan) , Yoshitaka Fujimoto (University of Tokyo, Japan) , & Shigeru Tsukamoto (National Institute for Materials Science, Japan)

Table of Contents (53k)
Preface (29k)
Chapter 1: Foundat ions of Methodology (159k)

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.

• Real-Space Finite-Difference Method for First-Principles Calculations:
  • Foundations of Methodology
  • Solvers of the Poisson Equation and Related Techniques
  • Minimization Procedures of the Energy Functional
  • Timesaving Double-Grid Technique
  • Implementation for Systems under Various Boundary Conditions
• Electronic Transport Through Nanostructures Between Semi-Infinite Electrodes:
  • Basic Scheme of the Overbridging Boundary-Matching Method
  • Inclusion of Norm-Conserving Pseudopotentials
  • Jellium Electrode Approximation
  • Green's Function Formalism and the Overbridging Boundary-Matching Scheme
  • Calculation Method Based on the Lippmann–Schwinger Equation
• Appendices:
  • Formulas for Long-Range Potentials under Various Boundary Conditions
  • Tight-Binding Approach Based on the Overbridging Boundary-Matching Scheme