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Modelling of magnetic materials

We follow a first-principles (ab initio) strategy to model magnetic materials, based on density-functional theory (DFT). The idea is to understand a material's magnetic properties in terms of the behaviour of its electrons and nuclei. The predictive power of such an approach is greatly enhanced by the fact that a minimal number of assumptions and approximations are made, and no empirical input is required.

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We perform our calculations both using standard DFT packages and also with our own codes which specialize in finite-temperature properties. The codes are designed to run on high-performance parallel computers, including those maintained by the Scientific Computing Research Technology Platform at Warwick.