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The recent paper by Fujimoto and Hirose makes an unfortunate error in discussing the use of the jellium model for the electrodes, which has the effect of making it appear that this model is not adequate to treat the problem of the conductance of gold nanowires. In fact it is entirely adequate, and gives results quite similar to those found in the authors more elaborate treatment.
We develop a first-principles electron-transport simulator based on the Lippmann--Schwinger (LS) equation within the framework of the real-space finite-difference scheme. In our fully real-space based LS (grid LS) method, the ratio expression techniq
Thermal transport properties at the metal/MoS2 interfaces are analyzed by using an atomistic phonon transport model based on the Landauer formalism and first-principles calculations. The considered structures include chemisorbed Sc(0001)/MoS2 and Ru(
Multi-scale computational approaches are important for studies of novel, low-dimensional electronic devices since they are able to capture the different length-scales involved in the device operation, and at the same time describe critical parts such
We study pentanedithiol molecular junctions formed by means of the break-junction technique with a scanning tunneling microscope at low temperatures. Using inelastic electron tunneling spectroscopy and first-principles calculations, the response of t
We combine first-principles calculations and Boltzmann transport theory to study the electrical transport properties of intermetallic compound YbAl3. To accurately predict the electronic relaxation time, we use the density functional perturbation the