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8 papers · 2 filters
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…
Origin of the orbital and spin orderings in rare-earth titanates
Julien Varignon, Mathieu N. Grisolia, Daniele Preziosi +2
Rare-earth titanates RTiO are Mott insulators displaying a rich physical behavior, featuring most notably orbital and spin orders in their ground state. The origin of their fer…
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…
Structurally Triggered Metal-Insulator Transition in Rare-Earth Nickelates
Alain Mercy, Jordan Bieder, Jorge Iniguez +1
Rare-earth nickelates form an intriguing series of correlated perovskite oxides. Apart from LaNiO3, they exhibit on cooling a sharp metal-insulator electronic phase transition, a c…