activity
20052023
most citedThe PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table

2.2k citations · 5.3k across the 50 of their papers we have counts for

collaborators

50 papers

cond-mat.mtrl-sci2023

Large and tunable spin-orbit effect of 6p orbitals through structural cavities in crystals

Mauro Fava, William Lafargue-Dit-Hauret, Aldo H. Romero +1

We explore from first-principles calculations the ferroelectric material Pb5Ge3O11 as a model for controlling the spin-orbit interaction (SOC) in crystalline solids. The SOC has a…

cond-mat.mtrl-sci2022★ 83 cited

Polar meron-antimeron networks in strained and twisted bilayers

Daniel Bennett, Gaurav Chaudhary, Robert-Jan Slager +2

Out-of-plane polar domain structures have recently been discovered in strained and twisted bilayers of inversion symmetry broken systems such as hexagonal boron nitride. Here we sh…

cond-mat.mtrl-sci2022★ 6 cited

Generalized relation between electromechanical responses at fixed voltage and fixed electric field

Daniel Bennett, Daniel Tanner, Philippe Ghosez +2

We present a general relation between the electromechanical couplings of infinitesimal strain and electric field to arbitrary order, measured at fixed voltage and at fixed electric…

cond-mat.mtrl-sci2022★ 8 cited

Lattice dynamics and Raman spectrum of supertetragonal PbVO3

Pierre Bouvier, Alireza Sasani, Eric Bousquet +2

Lead vanadate PbVO3 is a polar crystal with a P4mm space group at ambient conditions. It is isostructural with the model soft-mode driven ferroelectric PbTiO3, but differs from it…

cond-mat.mtrl-sci2022★ 12 cited

Direct observation of discommensurate charge density wave modulation in the quasi-1D Weyl semimetal candidate NbTe

J. A. Galvis, A. Fang, D. Jimenez-Guerrero +8

The transition-metal tetrachalcogenides are a model system to explore the conjunction of correlated electronic states such as charge density waves (CDW), with topological phases of…

cond-mat.mtrl-sci2022

First-principles investigation of interfacial reconstruction in epitaxial SrTiO/Si photocathodes

Wen-Yi Tong, Eric Bousquet, Matjaž Spreitzer +1

Epitaxial SrTiO (STO) on Si is nowadays the benchmark initial platform for the further addition of functional oxides on Si. Starting the growth of STO on a Sr-passivated Si sub…