Calculation of Point-Defect Energies and Displacements in Alkali Halides Using the Lattice-Statics Method

Arnold M. Karo, John R. Hardy
1971 Physical Review B  
The method of lattice statics, in the zero-order approximation, i s used to evaluate the Schottky-pair formation energies and the displacement fields about positive-and negative-ion vacancies for all alkali halide crystals with rock-salt structures. The deformation-dipole model, used extensively in earlier work on the lattice dynamics of these crystals, i s employed to describe the host lattice. Long-range Coulomb interactions a r e included explicitly, and short-range repulsive interactions a
more » ... e described by a simple Born-Mayer potential. Comparison i s made with earlier Mott-Littleton-type calculations and very satisfactory agreement i s found. Comparison with available experimental values i s somewhat less satisfactory, particularly regarding the lithium salts; but for "typical" alkali halides, e. g. , NaCl and KC1, the calculated values a r e within 10% of the experimental values. -
doi:10.1103/physrevb.3.3418 fatcat:m3wl44d3t5cyvjtx353tztopxm