Anisotropic thermal expansion of bismuth from first principles

Brice Arnaud (1) , Sébastien Lebègue (2) , Guillaume Raffy (1)

1 IPR - Institut de Physique de Rennes
2 CRM2 - Cristallographie, Résonance Magnétique et Modélisations

Some anisotropy in both mechanical and thermodynamical properties of bismuth is expected. A combination of density functional theory total energy calculations and density functional perturbation theory in the local density approximation is used to compute the elastic constants at 0 K using a finite strain approach and the thermal expansion tensor in the quasiharmonic approximation. The overall agreement with experiment is good. Furthermore, the anisotropy in the thermal expansion is found to arise from the anisotropy in both the directional compressibilities and the directional Grüneisen functions.

Domaines: Matière Condensée [cond-mat]

Brice Arnaud, Sébastien Lebègue, Guillaume Raffy. Anisotropic thermal expansion of bismuth from first principles. Physical Review B, 2016, 93 (9), pp.094106. ⟨10.1103/PhysRevB.93.094106⟩. ⟨hal-01319977⟩