Vibrational Frequencies and Structural Properties of Transition Metals via Total-Energy Calculations

The vibrational frequencies of selected normal modes can be obtained entirely from first principles with use of frozen phonon calculations which involve the precise evaluation of crystal total energy as a function of lattice displacement. The calculations allow a detailed analysis of the microscopic mechanisms causing phonon anomalies and softmode phase transitions. Successful calculations for Zr, Nb, and Mo have been made with use of both tight-binding and pseudopotential methods.