Energy Spectrum and Its Pressure-Induced Shift and g Factor of ZnS:Mn ²⁺

Abstract

By using strong-field scheme, the complete d 5 energy matrix with D-n symmetry hits ' been constructed. Then, by dia.gona.liza.tion of this matrix at normal and various pressures, the whole energy spectrum [including the ground-state zero-field-splitting (GSZFS)], its PS and the g factor of the ground state for ZnS:Mn 2+ have uniformly been calculated. According to the eigenfunctions and PS, the new assignments of five absorption bands have been given. The variation of tetragonal field with pressure makes a main contribution to the pressureinduced shift (PS) of GSZFS of ZnS:Mn 2+ , which supports the existence of tetragonal Jahn-Teller distortion in ZnS:Mn 2+ . It is found that when P > 62 kbar, t\{ 3 Ti)e A Ti merges with t^e* 2 T2, which has to be taken into account in the calculation of PS of the fifth band in the range of 1 bar ~ 95 kbar. It is demonstrated that the Mn 2+ ions in ZnS:Mn 2+ have tetrahedral coordination, and the difference between £ and £' caused by the covalency effect is very important for GSZFS. The physical essentials of typical levels, GSZFS and their PS have been revealed. By taking into account the influence of covalency on t2^4A2)e 2 { 3 A2)*A\ and £J}( 2 E)e 2 ( 3 A2) 4 E, the position of the third absorption band at normal pressure has been estimated.