A FIRST-PRINCIPLES PSEUDOPOTENTIAL STUDY OF THE COMPRESSIBILITY OF EPSILON-FESI

The experimental investigations have given conflicting results for the bulk modulus of epsilon-FeSi. We present the results of first-princip les pseudopotential plane-wave calculations of the structural properti es of epsilon-FeSi. In these calculations the local density and genera lized gradient approximations (LDA and GGA) for the exchange-correlati on potential have been used. The calculated bulk modulus, using both L DA and GGA, is found to be in good agreement with and supports the lar gest experimental value of 209 GPa. The other structural parameters ar e also found to be in good agreement with the experiment. (C) 1998 Pub lished by Elsevier Science Ltd.