Author/Authors :
Xu، نويسنده , , X. and Nakatsuji، نويسنده , , H. and Ehara، نويسنده , , M. and Lü، نويسنده , , X. and Wang، نويسنده , , N.Q. and Zhang، نويسنده , , Q.E.، نويسنده ,
Abstract :
An ab initio study has been performed to investigate the influence of the surrounding point charges on the calculated electronic properties of the embedded NiO cluster. The employment of the nominal charges ±2.0 would cause overestimation of the crystal potential even for the so-called ionic oxide NiO. Several criteria, namely, the charge, potential, dipole moment and charge density consistence for determining the magnitude of point charges self-consistently have been proposed and examined. When the embedding point charges are spherically expanded, giving the embedding point charges a continuous distribution of charge density, a good agreement is reached between the calculated properties of the embedded cluster model and those of the bulk solid after charge density consistence is fulfilled.
