Structural, Magnetic and Optical Properties of Rh^2☎ Centres in NaCl Lattices: An Explanation

M. T. BarriusoDepartamento de Física Moderna, Universidad de Cantabria, Avda. Los Castivs s/n, 39005Santander, Spain;

P. García FernándezDepartamento de Ciencias de la Tierra y Física de la Materia Condensada, Universidad de Cantabria, Avda. Los Castros s/n, 39005Santander, Spain

J. A. AramburuDepartamento de Ciencias de la Tierra y Física de la Materia Condensada, Universidad de Cantabria, Avda. Los Castros s/n, 39005Santander, Spain

M. MorenoDepartamento de Ciencias de la Tierra y Física de la Materia Condensada, Universidad de Cantabria, Avda. Los Castros s/n, 39005Santander, Spain

Abstract

A method for exploring Jahn—Teller systems in the framework of Density Functional Theory is described in the present work. Using such a method the properties of the Rh^2☎ centre in NaCl with remote charge compensation are studied. The calculations support the existence of a strong Jahn—Teller effect and account reasonably for the main features of EPR and optical spectra. The onset of charge transfer excitations is calculated to be at about 3.7 eV a fact which concurs with available experimental data. The elongated geometry is found to be about 200cm⁻¹ more stable than the compressed one in agreement with experiments.

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Structural, Magnetic and Optical Properties of Rh^2☎ Centres in NaCl Lattices: An Explanation