We have over 12,000 students, from over 100 countries, within one of the safest campuses in the UK


93% of Lancaster students go into work or further study within six months of graduating

Home > Research > Publications & Outputs > Advanced Simulation of Conductance Histograms V...
View graph of relations

« Back

Advanced Simulation of Conductance Histograms Validated through Channel-Sensitive Experiments on Indium Nanojunctions

Research output: Contribution to journalJournal article


Article number276801
Journal publication date28/12/2011
JournalPhysical review letters
Number of pages5
Original languageEnglish


We demonstrate a self-contained methodology for predicting conductance histograms of atomic and molecular junctions. Fast classical molecular-dynamics simulations are combined with accurate density functional theory calculations predicting both quantum transport properties and molecular-dynamics force field parameters. The methodology is confronted with experiments on atomic-sized indium nanojunctions. Beside conductance histograms the distribution of individual channel transmission eigenvalues is also determined by fitting the superconducting subgap features in the I-V curves. The remarkable agreement in the evolution of the channel transmissions demonstrates that the simulated ruptures are able to reproduce a realistic statistical ensemble of contact configurations, whereas simulations on selected ideal geometries show strong deviations from the experimental observations.

Bibliographic note

© 2011 American Physical Society