Substitutional and interstitial hydrogen impurities in alkali halide crystals

Abstract

An expression for the energy of an alkali halide crystal with a charged point defect is obtained using the Ewald method. The lattice relaxation is taken into account by the lattice static method.

A Theoretical Study of Simple Complexes of Point Defects in Alkali Halides by the Lattice Static Method

“…In contrast to the bivacancy, in the case of a divalent impurity with a vacancy the function exp (ikR,) = 1, and except for the sign (since the directions of moments are opposite), the Coulomb parts of (5), (6) and (8) The calculations a t R, = Q give the formation energies of the bivacancy…”

“…= -& M ---6 [P)ld@) + 9ll(E@) + 9 2 2 (%? )I + P)12(%) .e R V To obtain the relaxation energy we use (3) and (4), where in the case of a bivacancy in (8) and (9) we imply that v =+ p. Naturally, the Coulomb parts of P ( Q ) and r(Q, Q') both of the bivacancy and of the divalent impurity with vacancy have identical structures, since both are due to the dipoles in the lattice.In contrast to the bivacancy, in the case of a divalent impurity with a vacancy the function exp (ikR,) = 1, and except for the sign (since the directions of moments are opposite), the Coulomb parts of (5),(6) and(8),(9) coincide. As in both cases P J Q )represents the superposition of the Fourier transforms of forces acting on sublattice…”

The FH(H−) Center Energy Parameters and the Nature of the F Center Unrelaxed Ground State in KCl

“…The KC1-H-center is known to exhibit a noticeable lattice distortion which consists in displacements of cations nearest to the impurity ion towards it [7]. Let US denote the value of this displacement as 6.…”