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

Kikuji Hirose, Tomoya Ono, Yoshitaka Fujimoto, Shigeru Tsukamoto (Autoren)

Buch | Hardcover

264 Seiten

2005
Imperial College Press (Verlag)
978-1-86094-512-0 (ISBN)

Infos

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.

Inhalt

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

Produkt-Details

• Erscheint lt. Verlag: 20.1.2005
• Verlagsort: London
• Sprache: englisch
• Themenwelt: Naturwissenschaften ► Physik / Astronomie ► Quantenphysik
• Themenwelt: Technik
• ISBN-10: 1-86094-512-0 / 1860945120
• ISBN-13: 978-1-86094-512-0 / 9781860945120
• Zustand: Neuware