FIRST-PRINCIPLES CALCULATIONS IN REAL-SPACE FORMALISM
Electronic Configurations and Transport Properties of Nanostructures
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)
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.
Contents:
- 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
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Readership: Graduate and post-graduate students and researchers in
computational, quantum and condensed matter physics, and nanoscience.
"... mathematical equations are described rigorously and the practical aspects are well described with many lucid figures, which will help the readers understand the subjects discussed. In addition, applications are properly selected and presented. I would strongly recommend that anyone studying the subject uses this book as a monograph or textbooks."
Professor Kiyoyuki Terakura
Hokkaido University |
"This timely volume is extremely well organized, with mathematical equations rigorously derived in the text and with many numerical examples, which help in following the discussed subject. In addition, the coverage of the material is reasonably complete and on the whole clearly explained. This book can be enthusiastically recommended to both experts and novices."
Takahisa Ohno
Director General
National Institute for Materials Science, Japan |
