Reinventing atomic magnetic simulations with spin-orbit coupling

Perera, Meewanage Dilina N.; Eisenbach, Markus; Nicholson, Don M.; Stocks, George Malcolm; Landau, David P.

doi:10.1103/PhysRevB.93.060402

Title: Reinventing atomic magnetic simulations with spin-orbit coupling

Journal Article · Wed Feb 10 00:00:00 EST 2016 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.93.060402· OSTI ID:1238004

Perera, Meewanage Dilina N. ^[1]; Eisenbach, Markus ^[2]; Nicholson, Don M. ^[3]; Stocks, George Malcolm ^[2]; Landau, David P. ^[1]

Univ. of Georgia, Athens, GA (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Univ. of North Carolina, Asheville, NC (United States)

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.

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Center for Defect Physics in Structural Materials (CDP); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF), Center for Defect Physics (CDP)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1238004

Alternate ID(s):: OSTI ID: 1237795

Journal Information:: Physical Review B, Vol. 93, Issue 06; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 28 works

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Dynamics of magnetism in Fe-Cr alloys with Cr clustering Chapman, Jacob B. J.; Ma, Pui-Wai; Dudarev, Sergei L. Physical Review B, Vol. 99, Issue 18 https://doi.org/10.1103/physrevb.99.184413	journal	May 2019
Anomalous Phonon Lifetime Shortening in Paramagnetic CrN Caused by Spin-Lattice Coupling: A Combined Spin and Ab Initio Molecular Dynamics Study Stockem, Irina; Bergman, Anders; Glensk, Albert Physical Review Letters, Vol. 121, Issue 12 https://doi.org/10.1103/physrevlett.121.125902	journal	September 2018
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Anomalous phonon lifetime shortening in paramagnetic CrN caused by magneto-lattice coupling: A combined spin and ab initio molecular dynamics study Stockem, Irina; Bergman, Anders; Glensk, Albert arXiv https://doi.org/10.48550/arxiv.1802.02934	text	January 2018
Low-temperature Atomistic Spin Relaxation and Non-equilibrium Intensive Properties Using Steepest-Entropy-Ascent Quantum-Inspired Thermodynamics Modeling Yamada, Ryo; von Spakovsky, Michael R.; Reynolds, William T. arXiv https://doi.org/10.48550/arxiv.1809.10619	text	January 2018
The Dynamics of Magnetism in Fe-Cr Alloys with Cr Clustering Chapman, J. B. J.; Dudarev, S. L.; Ma, P. -W. arXiv https://doi.org/10.48550/arxiv.1902.01645	text	January 2019

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