72 citations · 137 across the 7 of their papers we have counts for
3 papers · 1 filter
Tuning skyrmions in B20 compounds by 4d and 5d doping
Vladislav Borisov, Qichen Xu, Nikolaos Ntallis +10
Skyrmion stabilization in novel magnetic systems with the B20 crystal structure is reported here, primarily based on theoretical results. The focus is on the effect of alloying on…
Ab initio simulations of hydrogen-bonded ferroelectrics: collective tunneling and the origin of geometrical isotope effects
K. T. Wikfeldt, A. Michaelides
Ab initio simulations that account for nuclear quantum effects have been used to examine the order-disorder transition in squaric acid, a prototypical H-bonded antiferroelectric cr…
Ab initio van der Waals interactions in simulations of water alter structure from mainly tetrahedral to high-density-like
Andreas Møgelhøj, André Kelkkanen, K. Thor Wikfeldt +7
The structure of liquid water at ambient conditions is studied in ab initio molecular dynamics simulations using van der Waals (vdW) density-functional theory, i.e. using the new e…