Vacancy formation and migration energies of fcc Cs were calculated from first principles by the LMTO-method. The change in slope of the Arrhenius curve for the diffusion coefficient as a function of temperature is discussed and its occurrence is explained by vacancies concentration dependence of the energy of formation. The frequency of vibration and the jump probability of an atom were calculated and it is shown that they are direction dependent.
ASJC Scopus subject areas
- Condensed Matter Physics
- Electronic, Optical and Magnetic Materials