MARMOT: magnetism, anisotropy, and more, using the relativistic disordered local moment picture at finite temperature
Christopher E. Patrick, J. B. Staunton
Abstract
Abstract We present MARMOT , a hybrid Python / FORTRAN implementation of the disordered local moment picture within multiple scattering density-functional theory. MARMOT takes atom-centred, scalar-relativistic potentials and constructs an effective medium (within the coherent potential approximation) to describe the disordered magnetic moment orientations at finite temperature. By solving the single-site scattering problem fully relativistically, spin–orbit effects are included, allowing the magnetocrystalline anisotropy to be calculated. Magnetic transition temperatures, spin and orbital moments, the density-of-states, and analytical parameterizations of the magnetic potential energy surface can also be calculated. Here, we describe the theory and practical implementation of MARMOT , and demonstrate its use by calculating Curie temperatures, magnetizations and anisotropies of bcc Fe, GdFe 2 and YCo 5 .