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Article Dans Une Revue npj Computational Materials Année : 2023

Primitive to conventional geometry projection for efficient phonon transport calculations

Résumé

Abstract The primitive Wigner-Seitz cell and corresponding first Brillouin zone (FBZ) are typically used in calculations of lattice vibrational transport properties as they contain the smallest number degrees freedom thus have cheapest computational cost. However, complex materials, FBZ can take on irregular shapes where symmetries not apparent. Thus, conventional cells (with more atoms regular shapes) often to describe though dynamical expensive. Here we discuss an efficient anharmonic dynamic method that maps dynamics based translational symmetries. Such been utilized typical calculations. This leads phase interference conditions act like conserved quantum numbers a conservation rule for phonon scattering is hidden which significantly reduces We demonstrate this variety materials with inputs from first-principles attribute its efficiency reduced space fewer summations matrix element
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hal-04265039 , version 1 (30-10-2023)

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Xun Li, Simon Thébaud, Lucas Lindsay. Primitive to conventional geometry projection for efficient phonon transport calculations. npj Computational Materials, 2023, 9 (1), pp.193. ⟨10.1038/s41524-023-01148-8⟩. ⟨hal-04265039⟩
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