Molecular and all solid DFT studies of the magnetic and chemical bonding properties within KM[Cr(CN)${}_6$] (M = V, Ni) complexes

Abstract

A study at both the molecular and extended solid level in the framework DFT is carried out for KM[Cr(CN)${}_6$] (M = V, Ni). From molecular calculations, the exchange parameters J are obtained, pointing to the expected magnetic ground states, i.e., antiferromagnetic for M = V with J = -296.5 cm${}^{-1}$ and ferromagnetic for M = Ni with J = +40.5 cm${}^{-1}$. From solid state computations the same ground states and J magnitudes are confirmed from energy differences. Furthermore an analysis of the site projected density of states and of the chemical bonding is developed in which the cyanide ion linkage is analyzed addressing some isomerism aspects.

new results, 5 tables, 7 figs