Quantum heat bath for spin-lattice dynamics

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)22_Publication in policy or professional journal

21 Scopus Citations
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Author(s)

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

Detail(s)

Original languageEnglish
Article number104306
Journal / PublicationPhysical Review B - Condensed Matter and Materials Physics
Volume91
Issue number10
Publication statusPublished - 1 Mar 2015

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.

Citation Format(s)

Quantum heat bath for spin-lattice dynamics. / Woo, C. H.; Wen, Haohua; Semenov, A. A.; Dudarev, S. L.; Ma, Pui-Wai.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 91, No. 10, 104306, 01.03.2015.

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)22_Publication in policy or professional journal