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First-principles theory of correlated transport through nanojunctions
A Ferretti1, A Calzolari, R Di Felice
1INFM National Center on nanoStructures and bioSystems at Surfaces (S3) and Dipartimento di Fisica, Università di Modena e Reggio Emilia, 41100 Modena, Italy.
Physical Review Letters
|May 21, 2005
Summary
Electron-electron correlation effects on transport properties are calculated using an ab initio scheme. This study analyzes short-range interactions in platinum atomic wires, refining mean-field approaches for better accuracy.
Area of Science:
- Condensed Matter Physics
- Quantum Chemistry
- Materials Science
Background:
- Accurate calculation of electronic transport properties is crucial for nanoscale devices.
- Ab initio methods provide a first-principles approach to understanding material behavior.
- Electron-electron correlation significantly impacts quantum phenomena in materials.
Purpose of the Study:
- To incorporate electron-electron correlation into ab initio calculations of transport properties.
- To adapt Landauer's approach for interacting electron systems.
- To investigate the influence of short-range interactions on platinum atomic wires.
Main Methods:
- Reformulation of Landauer's approach using effective transmittance for interacting electrons.
- Application of an ab initio computational scheme.
- Analysis of coherent and incoherent corrections to mean-field theory.
Main Results:
- A novel framework for calculating transport properties with electron correlation is presented.
- The impact of short-range interactions on platinum atomic wires is quantified.
- Coherent and incoherent corrections to the mean-field approach are discussed.
Conclusions:
- Electron-electron correlation can be effectively included in ab initio transport calculations.
- The developed framework provides a more accurate description of electron transport in atomic wires.
- This work offers insights into refining theoretical models for nanoscale electronic systems.