Simultaneous Prediction of the Magnetic and Crystal Structure of Materials*

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.