Generalized local-density approximation for spherical potentials

An alternative density functional for the spherical approximation of cell potentials is formulated. It relies on overlapping atomic spheres for the calculation of the kinetic energy, similar to the atomic sphere approximation (ASA), however, a shape correction is used that has the same form as the interstitial treatment in the nonoverlapping muffin-tin (MT) approach. The intersite Coulomb energy is evaluated using the Madelung energy as computed in the MT approach, while the on-site Coulomb energy is calculated using the ASA. The Kohn-Sham equations for the functional are then solved self-consistently. The ASA is known to give poor elastic constants and good point defect energies. Conversely the MT approach gives good elastic constants and poor point defect energies. The proposed new functional maintains the simplicity of the spherical potentials found in the ASA and MT approaches, but gives good values for both elastic constants and point defects. This solution avoids a problem, absent in the ASA but suffered by the MT approximation, of incorrect distribution of site charges when charge transfer is large. Relaxation of atomic positions is thus facilitated. Calculations confirm that the approach gives similar elastic constants to the MT approximation, and defect formation energies similar to those obtained with ASA. [S0163-1829(99)09631-9].