Quantum heat bath for spin-lattice dynamics

C. H. Woo; Haohua Wen; A. A. Semenov; S. L. Dudarev; Pui-Wai Ma

doi:10.1103/PhysRevB.91.104306

Quantum heat bath for spin-lattice dynamics

C. H. Woo^*, Haohua Wen, A. A. Semenov, S. L. Dudarev, Pui-Wai Ma

^*Corresponding author for this work

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Abstract

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.

Original language	English
Article number	104306
Journal	Physical Review B - Condensed Matter and Materials Physics
Volume	91
Issue number	10
Online published	20 Mar 2015
DOIs	https://doi.org/10.1103/PhysRevB.91.104306
Publication status	Published - Mar 2015

Publisher's Copyright Statement

COPYRIGHT TERMS OF DEPOSITED FINAL PUBLISHED VERSION FILE: Woo, C. H., Wen, H., Semenov, A. A., Dudarev, S. L., & Ma, P-W. (2015). Quantum heat bath for spin-lattice dynamics. Physical Review B - Condensed Matter and Materials Physics, 91(10), [104306]. https://doi.org/10.1103/PhysRevB.91.104306. The copyright of this article is owned by American Physical Society.

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title = "Quantum heat bath for spin-lattice dynamics",

abstract = "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.",

author = "Woo, {C. H.} and Haohua Wen and Semenov, {A. A.} and Dudarev, {S. L.} and Pui-Wai Ma",

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AU - Wen, Haohua

AU - Semenov, A. A.

AU - Dudarev, S. L.

AU - Ma, Pui-Wai

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N2 - 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.

AB - 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.

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Quantum heat bath for spin-lattice dynamics

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GRF: Quantum Heat Reservoir for Dynamic Simulation of Activation Processes Involving Irradiation Generated Lattice Defects in Magnetic Materials

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Quantum heat bath for spin-lattice dynamics

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GRF: Quantum Heat Reservoir for Dynamic Simulation of Activation Processes Involving Irradiation Generated Lattice Defects in Magnetic Materials

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