Abstract
Abstract Computer simulation methods have been used to calculate the dipole moments of first- second- and third-neighbour complexes of cation vacancies with the divalent impurity ions Mg2+, Ca2+, Sr2+, Ba2+, Mn2+, Cd2+ and Pb2+ in NaCl, KCl and KBr, and also for Zn2+, Mn2+, Cd2+, Sr2+ and Pb2+ in AgCl and AgBr. The results show, when the relaxation of the lattice ions is accounted for, that the effective dipole moment is significantly less than the value which would be given by a point-ion calculation for a perfect lattice. The decrease in dipole moment due to lattice relaxation is about 30% for the alkali halides and about 35% for the silver halides. For the nearest-neighbour and next-nearest-neighbour complexes a small decrease in the dipole moment is found as the radius of the impurity ion increases.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
