3 papers
cond-mat.mtrl-sci2024
Construction and sampling of alloy cluster expansions -- A tutorial
Pernilla Ekborg-Tanner, Petter Rosander, Erik Fransson +1
Crystalline alloys and related mixed systems make up a large family of materials with high tunability which have been proposed as the solution to a large number of energy related m…
cond-mat.mes-hall2023
Tensorial properties via the neuroevolution potential framework: Fast simulation of infrared and Raman spectra
Nan Xu, Petter Rosander, Christian Schäfer +7
Infrared and Raman spectroscopy are widely used for the characterization of gases, liquids, and solids, as the spectra contain a wealth of information concerning in particular the…
cond-mat.mtrl-sci2023
Understanding correlations in BaZrO3:Structure and dynamics on the nano-scale
Erik Fransson, Petter Rosander, Paul Erhart +1
Barium zirconate BaZrO3 is one of few perovskites that is claimed to retain an average cubic structure down to 0K at ambient pressure, while being energetically very close to a tet…