Bulletin of the American Physical Society
APS March Meeting 2022
Volume 67, Number 3
Monday–Friday, March 14–18, 2022; Chicago
Session G00: Poster Session I (2pm- 5pm CST)
2:00 PM,
Tuesday, March 15, 2022
Room: McCormick Place Exhibit Hall F1
Abstract: G00.00267 : Exchange torque in noncollinear spin-density-functional theory with a semilocal exchange functional
Presenter:
Nicolas Tancogne-Dejean
(Max Planck Institute for the Structure &)
Authors:
Nicolas Tancogne-Dejean
(Max Planck Institute for the Structure &)
Angel Rubio
(Max Planck Institute for the Structure &)
Carsten A Ullrich
(University of Missouri)
Our exchange functional is directly derived for noncollinear magnetism, is U(1) and SU(2) gauge invariant and contains a non-zero exchange torque.
We demonstrate the performance of the functional on a frustrated antiferromagnetic chromium cluster, where the obtained exchange torque is compared to the one coming from the far more expensive Slater potential and the optimized effective potential for exact-exchange.
This functional opens the door to the understanding of important questions like the role of the exchange-correlation torque on the magnetic properties.
Potential applications of this new functional range from equilibrium studies of unconventional spin structures like skyrmions and spin-wave dispersion, to the ab initio study of demagnetization in light-driven solids and, more generally, magnetic materials driven out of equilibrium.
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