Finite-temperature magnetism in bcc Fe under compression

Details Finite-temperature magnetism in bcc Fe under compression Finite-temperature magnetism in bcc Fe under compression

2010-07-20

arxiv.org/abs/1007.3422v1

Physics

Condensed Matter

Materials Science

Scientific paper

We investigate the contributions of finite-temperature magnetic fluctuations to the thermodynamic properties of bcc Fe as a function of pressure. First, we apply a tight-binding total-energy model parameterized to first-principles linearized augmented planewave computations to examine various ferromagnetic, anti-ferromagnetic, and noncollinear spin spiral states at zero temperature. The tight-binding data are fit to a generalized Heisenberg Hamiltonian to describe the magnetic energy functional based on local moments. We then use Monte Carlo simulations to compute the magnetic susceptibility, the Curie temperature, heat capacity, and magnetic free energy. Including the finite-temperature magnetism improves the agreement with experiment for the calculated thermal expansion coefficients.

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