Laboratory for Materials Simulations (LMS)

LMS banner by Leonid Kahle and Nicola Marzari
©Leonid Kahle and Nicola Marzari

The Laboratory for Materials Simulations develops the theory, algorithms, software and data required for the study of advanced materials at PSI.

Muon sites in MnO

"Magnetostriction-Driven Muon Localization in an Antiferromagnetic Oxide" published in Phys. Rev. Lett.

A study involving PSI scientists from the LMS lab, and just published in Physical Review Letters has found that in manganese oxide, a textbook antiferromagnetic material,  the site of an implanted spin-polarized muon is not well identified, but can change due to a previously neglected effect: magnetostriction.

  • Katheras AS, Karalis K, Krack M, Scheinost AC, Churakov SV
    Computational study on the octahedral surfaces of magnetite nanoparticles and their solvent interaction
    Environmental Science and Technology. 2024; 58(31): 20575-20587. https://doi.org/10.1021/acs.est.4c06531
    DORA PSI
  • Freudenstein J, Ito S, Schüler M, Meierhofer M, Schlauderer S, Reimann J, et al.
    Subcycle formation of Floquet-Bloch bands
    In: 2024 49th international conference on Infrared, millimeter, and terahertz waves IRMMW-THz 2024. International conference on infrared and millimeter waves. IEEE Computer Society; 2024. https://doi.org/10.1109/IRMMW-THz60956.2024.10697707
    DORA PSI
  • Vogler M, Steensen SK, Ramírez FF, Merker L, Busk J, Carlsson JM, et al.
    Autonomous battery optimization by deploying distributed experiments and simulations
    Advanced Energy Materials. 2024: 2403263 (13 pp.). https://doi.org/10.1002/aenm.202403263
    DORA PSI
  • Yen Y, Krieger JA, Yao M, Robredo I, Manna K, Yang Q, et al.
    Controllable orbital angular momentum monopoles in chiral topological semimetals
    Nature Physics. 2024. https://doi.org/10.1038/s41567-024-02655-1
    DORA PSI
  • Pazhedath A, Bastonero L, Marzari N, Simoncelli M
    First-principles characterization of thermal conductivity in LaPO4 -based alloys
    Physical Review Applied. 2024; 22(2): 024064 (21 pp.). https://doi.org/10.1103/PhysRevApplied.22.024064
    DORA PSI