Quantum heat bath for spin-lattice dynamics

Quantum heat bath for spin-lattice dynamics

Quantum heat bath for spin-lattice dynamics 150 150 UKAEA Opendata

Quantum heat bath for spin-lattice dynamics

Quantization of spin-wave excitations necessitates the reconsideration of the classical fluctuation-dissipation relation (FDR) used for temperature control in spin-lattice dynamics simulations of ferromagnetic metals. In this paper, Bose-Einstein statistics is used to reinterpret the Langevin dynamics of both lattice and spins, allowing quantum statistics to be mimicked in canonical molecular dynamics simulations. The resulting quantum heat baths are tested by calculating the specific heats and magnetization over a wide temperature range, from 0 K to above the Curie temperature, with molecular dynamics (MD), spin dynamics (SD), and spin-lattice dynamics (SLD) simulations. The results are verified with experimental data and available theoretical analysis. Comparison with classical results also shows the importance of quantization effects for spin excitations in all the ferromagnetically ordered configurations.

Collection:
Journals
Journal:
Physical Review B
Publisher:
APS
Published date:
03/01/2015