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Title: Reinventing atomic magnetic simulations with spin-orbit coupling

We propose a powerful extension to the combined molecular and spin dynamics method that fully captures the coupling between the atomic and spin subsystems via spin-orbit interactions. Moreover, the foundation of this method lies in the inclusion of the local magnetic anisotropies that arise as a consequence of the lattice symmetry breaking due to phonons or crystallographic defects. By using canonical simulations of bcc iron with the system coupled to a phonon heat bath, we show that our extension enables the previously unachievable angular momentum exchange between the atomic and spin degrees of freedom.
Authors:
 [1] ;  [2] ;  [3] ;  [2] ;  [1]
  1. Univ. of Georgia, Athens, GA (United States)
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  3. Univ. of North Carolina, Asheville, NC (United States)
Publication Date:
Grant/Contract Number:
AC05-00OR22725
Type:
Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 93; Journal Issue: 06; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Research Org:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF), Center for Defect Physics (CDP)
Sponsoring Org:
USDOE Office of Science (SC)
Country of Publication:
United States
Language:
English
Subject:
73 NUCLEAR PHYSICS AND RADIATION PHYSICS
OSTI Identifier:
1238004
Alternate Identifier(s):
OSTI ID: 1237795

Perera, Meewanage Dilina N., Eisenbach, Markus, Nicholson, Don M., Stocks, George Malcolm, and Landau, David P.. Reinventing atomic magnetic simulations with spin-orbit coupling. United States: N. p., Web. doi:10.1103/PhysRevB.93.060402.
Perera, Meewanage Dilina N., Eisenbach, Markus, Nicholson, Don M., Stocks, George Malcolm, & Landau, David P.. Reinventing atomic magnetic simulations with spin-orbit coupling. United States. doi:10.1103/PhysRevB.93.060402.
Perera, Meewanage Dilina N., Eisenbach, Markus, Nicholson, Don M., Stocks, George Malcolm, and Landau, David P.. 2016. "Reinventing atomic magnetic simulations with spin-orbit coupling". United States. doi:10.1103/PhysRevB.93.060402. https://www.osti.gov/servlets/purl/1238004.
@article{osti_1238004,
title = {Reinventing atomic magnetic simulations with spin-orbit coupling},
author = {Perera, Meewanage Dilina N. and Eisenbach, Markus and Nicholson, Don M. and Stocks, George Malcolm and Landau, David P.},
abstractNote = {We propose a powerful extension to the combined molecular and spin dynamics method that fully captures the coupling between the atomic and spin subsystems via spin-orbit interactions. Moreover, the foundation of this method lies in the inclusion of the local magnetic anisotropies that arise as a consequence of the lattice symmetry breaking due to phonons or crystallographic defects. By using canonical simulations of bcc iron with the system coupled to a phonon heat bath, we show that our extension enables the previously unachievable angular momentum exchange between the atomic and spin degrees of freedom.},
doi = {10.1103/PhysRevB.93.060402},
journal = {Physical Review B},
number = 06,
volume = 93,
place = {United States},
year = {2016},
month = {2}
}