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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…
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…
Localization of electrons and magnetization in fluoro-graphene: A DFT+U study
F. Marsusi, M. J. Verstraete
Fluorine adatoms on graphene induce local changes in electronic and magnetic properties, and subtle correlation effects. We investigate the GGA and GGA+U approaches as possible sol…
Spin States Protected from Intrinsic Electron-Phonon-Coupling Reaching 100 ns Lifetime at Room Temperature in MoSe
Manfred Ersfeld, Frank Volmer, Pedro Miguel M. C. de Melo +6
We present time-resolved Kerr rotation measurements, showing spin lifetimes of over 100 ns at room temperature in monolayer MoSe. These long lifetimes are accompanied by an int…
The PSML format and library for norm-conserving pseudopotential data curation and interoperability
Alberto García, Matthieu Verstraete, Yann Pouillon +1
Norm-conserving pseudopotentials are used by a significant number of electronic-structure packages, but the practical differences among codes in the handling of the associated data…
Origin of the Counterintuitive Dynamic Charge in the Transition-Metal Dichalcogenides
Nicholas A. Pike, Benoit Van Troeye, Antoine Dewandre +2
We investigate the chemical bonding characteristics of the transition metal dichalcogenides based on their static and dynamical atomic charges within Density Functional Theory. The…