Isotopic dependence of the heat capacity of c-C, Si, and Ge: An ab initio calculation

M. Sanati, S. K. Estreicher, M. Cardona

Research output: Contribution to journalArticlepeer-review

36 Scopus citations

Abstract

The vibrational spectra of crystalline diamond, silicon, and germanium are calculated with a first-principles local density functional scheme using 64 as well as 128 atoms supercells. The (harmonic) dynamical matrices are obtained from linear response theory. The phonon density of states, calculated for various isotopic masses M, are used to evaluate the vibrational heat capacities Cv and their dependence on M at low temperatures. Simple rules obeyed by the isotope effect of Cv are discussed. The results are compared with recent experimental data for Ge. It is hoped that this work will encourage and help to interpret analogous measurements in diamond and silicon with different isotopic compositions.

Original languageEnglish
Pages (from-to)229-233
Number of pages5
JournalSolid State Communications
Volume131
Issue number3-4
DOIs
StatePublished - Jul 2004

Keywords

  • A. Diamond
  • A. Germanium
  • A. Silicon
  • D. Heat capacity
  • D. Stable isotopes

Fingerprint Dive into the research topics of 'Isotopic dependence of the heat capacity of c-C, Si, and Ge: An ab initio calculation'. Together they form a unique fingerprint.

Cite this