The electronic structure of ideal SrF2 and SrCl2 crystals has been calculated by the SCF-Xα scattered-wave method in the cluster approximation. The self-interaction correction was introduced to compensate for the error involved in using the local-density functional in the description of the band gap width Eg. The agreement between different calculations is discussed in relation to the cluster size chosen, parameters of the SCF-XαSW method, and the ways of inclusion of the boundary conditions in the cluster model. © 1996 American Institute of Physics.
Язык оригиналаАнглийский
Страницы (с-по)861-865
Число страниц5
ЖурналPhysics of the Solid State
Том38
Номер выпуска5
СостояниеОпубликовано - 1996

    Предметные области ASJC Scopus

  • Condensed Matter Physics
  • Electronic, Optical and Magnetic Materials

ID: 54180967