Abstract
First principle calculations are performed to study the longitudinal degree of freedom of the magnetic moment in BCC iron. A model of the Heisenberg type of exchange interaction is proposed, which couples the spin and lattice degrees of freedom. Monte Carlo simulations are then applied to study the effect of thermal displacements on the magnetic phase transition in BCC Iron. The reason for the surprising success of fixed lattice Heisenberg models is explained.
| Original language | English |
|---|---|
| Article number | 17E112 |
| Journal | Journal of Applied Physics |
| Volume | 113 |
| Issue number | 17 |
| DOIs | |
| State | Published - May 7 2013 |
Funding
This work was sponsored by the U.S. Department of Energy, Office of Basic Energy Sciences, Materials Sciences and Engineering Division (M.E. and D.M.N.), “Center for Defect Physics,” an Energy Frontier Research Center (A.R.), and by the Department of Energy, Office of Advanced Scientific Computing Research (J.Y.). This research used resources of the Oak Ridge Leadership Computing Facility at the ORNL, which was supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725.
| Funders | Funder number |
|---|---|
| Energy Frontier Research Center | |
| U.S. Department of Energy | |
| Office of Science | DE-AC05-00OR22725 |
| Basic Energy Sciences | |
| Advanced Scientific Computing Research | |
| Oak Ridge National Laboratory | |
| Division of Materials Sciences and Engineering |