TOTAL-ENERGY CALCULATIONS IN THE DFT ON BINARY COMPOUNDS

Calculations are carried out using first-principles self-consistent lo cal-density and nonlocal density theory of the electronic structure, t he total energy, and the charge density of a variety of semiconducting and insulating compounds under hydrostatic and uniaxial pressure. For several cases, the transition pressure from one structure to another is determined as well as the pressure coefficients of the main band ga ps. It is shown that several properties are calculated with adequate a ccuracy to be compared with experiment, so that values which have not yet been measured are trustworthy predictions. (C) 1995 John Wiley and Sons, Inc.