Modification of the INDO Calculation Scheme and Parametrization for Ionic Crystals

A new parametrization of the semiempirical quantum-chemical INDO method is proposed for the study of the electronic structure of a wide class of perfect and defective ionic insulating crystals. The applicability of the “cut-off function” concept for the calculations of exchange interactions in the large unit cell (LUC) model is also briefly discussed. Both, the proposed calculation scheme and the parametrization are tested on a number of molecules, ionic crystals (LiH, LiF, LiCl, KCl, MgO, K2SO4), and (100) crystal surfaces of LiF, KCl, MgO. [Russian Text Ignored].

[1]  A. Shluger.  The model of a triplet self-trapped exciton in crystalline SiO2 , 1988 .

[2]  Schroeder,et al.  Relaxation of the rocksalt (001) surface: Alkali halides, MgO, and PbS. , 1985, Physical review. B, Condensed matter.

[3]  M. Guest,et al.  Ab initio study of the symmetric reaction path of H 2 with a surface V center in magnesium oxide , 1983 .

[4]  A. Shluger,et al.  Quantum-chemical simulation of impurity-induced trapping of a hole: (Li)0 centre in MgO , 1986 .

[5]  A. Shluger,et al.  Semiempirical Calculations of Defect Properties in LiF Crystal , 1981 .

[6]  P. Surján,et al.  Ab initio numerical studies on density-matrix asymptotics in extended systems , 1983 .

[7]  J. Szymański,et al.  A Reformulation of the LUC-CNDO Approach to the Properties of Solids. Application to Diamond and Silicon , 1986 .

[8]  M. Matos,et al.  ``MC-INDO calculations of LiF, NaC?, LiC? and NaF crystals'' , 1983 .

[9]  J. E. Szymanski,et al.  A reformulation of the LUC CNDO approach to the properties of solids. I. General theory , 1985 .

[10]  L. Piela,et al.  Exchange, correlation, and band gaps in conjugated linear chains , 1983 .

[11]  Application of molecular models to electronic structure calculations of defects in oxide crystals. I. Parametrization of the modified INDO method , 1985 .

[12]  W. Berndt,et al.  A LEED study of the MgO (100) surface: identification of a finite rumple , 1982 .

[13]  W. Ching,et al.  Comparative studies of electronic structures of sodium metasilicate and. cap alpha. and. beta. phases of sodium disilicate , 1983 .

[14]  A. Shluger,et al.  Semiempirical Calculations of Defect Properties in LiF Crystal. II. Electron and Hole Centres and Their Recombination , 1982 .

[15]  H. Monkhorst,et al.  Exact-exchange asymptotics in polymer Hartree-Fock calculations , 1981 .

[16]  P. W. Tasker.  The surface properties of uranium dioxide , 1979 .

[17]  R. Dovesi,et al.  AB initio Hartree-Fock study of the MgO(001) surface , 1986 .

[18]  P. Maksym.  Analysis of intensity data for rheed by the MgO(001) surface , 1985 .

[19]  A. Shluger,et al.  The semiempirical approach to electronic structure of ionic crystal surface , 1982 .