Simultaneous Prediction of the Magnetic and Crystal Structure of Materials

POSTER

Abstract

The coupling between magnetic properties and crystal structure in many magnetic materials means that it is essential to take a holistic approach to predicting their structure. We present for the first time a genetic algorithm that performs a simultaneous global optimisation of both magnetic structure and crystal structure, and illustrate its utility in a range of systems including a complex interface structure between a half-metallic Heusler alloy and a semiconductor substrate.

*Funding from EPSRC grant EP/R025770/1 and a DTA scheme is acknowledged with gratitude. Computing resources on ARCHER were provided by UKCP under EPSRC grant EP/P022561/1.

Presenters

  • Phil Hasnip

    • University of York

Authors

  • Phil Hasnip

    • University of York

  • Ed Higgins

    • University of York

  • Matt I. J. Probert

    • Department of Physics, University of York
    • University of York