72 citations · 137 across the 7 of their papers we have counts for
7 papers
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…
Molecular reordering processes on ice (0001) surfaces from long timescale simulations
Andreas Pedersen, Kjartan T. Wikfeldt, Leendertjan Karssemeijer +2
We report results of long timescale adaptive kinetic Monte Carlo simulations aimed at identifying possible molecular reordering processes on both proton-disordered and ordered (Fle…
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…
X-ray Diffraction and Molecular Dynamics Study of Medium-range Order in Ambient and Hot Water
Congcong Huang, K. T. Wikfeldt, D. Nordlund +5
We have developed x-ray diffraction measurements with high energy-resolution and accuracy to study water structure at three different temperatures (7, 25 and 66 C) under normal pre…
Spatially Inhomogeneous Bimodal Inherent Structure in Simulated Liquid Water
K. T. Wikfeldt, A. Nilsson, L. G. M. Pettersson
In the supercooled regime at elevated pressure two forms of liquid water, high-density (HDL) and low-density (LDL), have been proposed to be separated by a coexistence line ending…
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…