1995/09/07 by Gian‐Marco Rignanese, G. -M. Rignanese, J.-P. Michenaud +3 · 1 citation
Earth and Planetary Sciences · Materials Science · Physics and Astronomy · #Ab initio #Bulk modulus #Condensed matter physics #Grüneisen parameter #High-pressure geophysics and materials #Phonon #Physics #Quantum mechanics #Silicon #Thermal #Thermal Expansion and Ionic Conductivity #Thermal expansion #Thermal properties of materials #Thermodynamics #cond-mat.mtrl-sci #mtrl-th
paper · pdf · doi:10.1103/physrevb.53.4488
24 pages, Revtex 3.0, 11 figures, accepted for publication in Phys. Rev. B
arxiv created 1995/09/07 · openalex publication_date 1996/02/15 · arxiv updated 2009/11/30 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
Motivated by the negative thermal expansion observed for silicon between 20 K and 120 K, we present an ab initio study of the volume dependence of interatomic force constants, phonon frequencies of transverse-acoustic TA(X) and TA(L) modes, and of the associated mode Gr"uneisen parameters. The influence of successive nearest-neighbor shells is analyzed. Analytical formulas, taking into account interactions up to second-nearest neighbors, are developed for phonon frequencies of TA(X) and TA(L) modes and the corresponding mode Gr"uneisen parameters. We also analyze the volume and pressure dependence of various thermodynamic properties (specific heat, bulk modulus, and thermal expansion), and point out the effect of the negative mode Gr"uneisen parameters of the acoustic branches on these properties. Finally, we present the evolution of the mean-square atomic displacement and of the atomic temperature factor with the temperature for different volumes, for which the anomalous effects are even greater. \textcopyright 1996 The American Physical Society.