CALCULATION OF VIBRATIONAL PROPERTIES OF SELENIUM

Using molecular dynamics with a classical interaction potential we pre sent methods for calculating both vibrational properties and thermodyn amic quantities for solids and estimating their temperature dependence . The density of states is given by the Fourier transformation of the displacement autocorrelation function. Applying the harmonic approxima tion we calculate the specific heat c(u). Elastic constants are determ ined from the response of the structures to external pressures and vol ume changes. As an example, crystalline and amorphous modifications of selenium are considered.