Magnetic Materials at finite Temperatures: Thermodynamics and combined spin and molecular dynamics derived from first principles calculations

Markus Eisenbach, Dilina Perera, David P. Landau, Don M. Nicholson, Jungqi Yin, Gregory Brown

Research output: Contribution to journalConference articlepeer-review

4 Scopus citations

Abstract

We present a unified approach to describe the combined behavior of the atomic and magnetic degrees of freedom in magnetic materials. Using Monte Carlo simulations directly combined with first principles the Curie temperature can be obtained ab initio in good agreement with experimental values. The large scale constrained first principles calculations have been used to construct effective potentials for both the atomic and magnetic degrees of freedom that allow the unified study of influence of phonon-magnon coupling on the thermodynamics and dynamics of magnetic systems. The MC calculations predict the specific heat of iron in near perfect agreement with experimental results from 300K to above Tc and allow the identification of the importance of the magnon-phonon interaction at the phase-transition. Further Molecular Dynamics and Spin Dynamics calculations elucidate the dynamics of this coupling and open the potential for quantitative and predictive descriptions of dynamic structure factors in magnetic materials using first principles derived simulations.

Original languageEnglish
Article number012019
JournalJournal of Physics: Conference Series
Volume640
Issue number1
DOIs
StatePublished - Sep 28 2015
Event26th IUPAP Conference on Computational Physics, CCP 2014 - Boston, United States
Duration: Aug 11 2014Aug 14 2014

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