3 papers
physics.comp-ph2026
Updated all-electron Dirac--Fock densities and an element-adaptive parameterisation of scattering factors and potentials for neutral atoms
Ivan Lobato, Zezhong Zhang, Sandra Van Aert +1
Updated reference data and an analytic parameterisation of elastic electron and X-ray scattering are presented for all 118 neutral atoms. The reference electron densities for the m…
cond-mat.mtrl-sci2026
Designing dislocation-driven polar vortex networks in twisted perovskites
William Sandholt, Nicolas Gauquelin, John Mangeri +21
Twisting two atomic layers produces a geometric moire pattern, but bonding-induced interfacial reconstruction fundamentally transforms this into an ordered dislocation network - a…
cond-mat.mtrl-sci2025
Interfacial Control of Orbital Occupancy and Spin State in LaCoO
Ellen M. Kiens, Nicolas Gauquelin, Arno Annys +11
Transition metal oxides exhibit a wide range of tunable electronic properties arising from the complex interplay of charge, spin, and lattice degrees of freedom, governed by their…