MARMOT

MARMOT is a software package designed to calculate Magnetism, Anisotropy, and more, using the Relativistic Disordered Local MOment picture at finite Temperature.

A schematic representation of partial magnetic order

The software implements the disordered local moment (DLM) approach, which is itself based on density-functional theory (DFT), as described by Györffy et al. in J. Phys. F 15 1337 (1985).Link opens in a new window

Details of MARMOT are described here Electronic Structure, 4, 017001, (2022) by Christopher E. Patrick and Julle B. Staunton.

MARMOT has the capability to predict magnetic behaviour, optimise alloy composition and accelerate the development of next-generation permanent magnets. Latest developments to the finite-temperature Density Functional Theory (DFT)-based modelling can predict the effect on magnetic behaviour of, say, NdFeB magnets by the presence of additives by design or impurities and defects included via process of synthesising/recycling the material. The computational modelling can therefore contribute to devising mitigation strategies, e.g. co-doping with other elements, which compensate for performance loss. MARMOT modelling outputs also informs further micromagnetic investigations.

Here are some applications which have used MARMOT:

Temperature-dependent magnetocrystalline anisotropy of rare earth/transition metal permanent magnets from first principles: The light RCo5 (R=Y, La - Gd)

Crucial role of Fe in determining the hard magnetic properties of Nd2Fe14B.

Theory of Defect-Induced Crystal Field Perturbations in Rare-Earth Magnets

Effect of Co on twin formation and magnetic properties of Sm (Fe, Ti, V) 12 alloys

MARMOT is available to members of the computational magnetism community for use in their own research.