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24 papers · 1 filter
BoltzTraP2, a program for interpolating band structures and calculating semi-classical transport coefficients
Georg K. H. Madsen, Jesús Carrete, Matthieu J. Verstraete
BoltzTraP2 is a software package for calculating a smoothed Fourier expression of periodic functions and the Onsager transport coefficients for extended systems using the linearize…
Strain-induced effects in the electronic and spin properties of a monolayer of ferromagnetic GdAg2
Alexander Correa, Bin Xu, Matthieu J. Verstraete +1
We report on the structural, electronic and magnetic properties of a monolayer of GdAg2, forming a moiré pattern on Ag(111). Combining scanning tunneling microscopy and ab-initio s…
Electron-Beam Manipulation of Silicon Dopants in Graphene
Mukesh Tripathi, Andreas Mittelberger, Nicholas A. Pike +5
The direct manipulation of individual atoms in materials using scanning probe microscopy has been a seminal achievement of nanotechnology. Recent advances in imaging resolution and…
Molecular junctions and molecular motors: Including Coulomb repulsion in electronic friction using nonequilibrium Green's functions
Miroslav Hopjan, Gianluca Stefanucci, Enrico Perfetto +1
We present a theory of molecular motors based on the Ehrenfest dynamics for the nuclear coordinates and the adiabatic limit of the Kadanoff-Baym equations for the current-induced f…
The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table
M. J. van Setten, M. Giantomassi, E. Bousquet +4
First-principles calculations in crystalline structures are often performed with a planewave basis set. To make the number of basis functions tractable two approximations are usual…
Revisiting the origin of satellites in core level photoemission of transparent conducting oxides: the case of -doped SnO
F. Borgatti, J. A. Berger, D. Céolin +14
The longstanding problem of interpretation of satellite structures in core level photoemission spectra of metallic systems with a low density of conduction electrons is addressed u…