Correlation between the EFG values measured at the Cd impurity in a group of Cu-based delafossites and the semiconducting properties of the latter

Abstract

In this paper we analyze trend of EFG values measured at Cd impurity in a group of semiconducting delafossites with chemical formula CuBO2 (B = Al, Fe, Cr, Nd). We conclude that this trend reveals one of the most subtle details in electronic spectrum of the compounds: if impurity states are formed within or out of the band gap. In CuAlO2 and CuFeO2 the Cd EFG exhibits larger value than in CuCrO2 and CuNdO2, when Cd substitutes the Cu atom. This occurs because in the first two compounds the Cd forms shallow band within the gap, and in the second two compounds does not. When Cd occupies the B position it exhibits almost the same EFG in all delafossites. In this case, Cd does not form its states within the gap in none of the compounds. To arrive to these conclusions we analyzed and calculated various systems (Cd-doped CuAlO2 and CuCrO2 compounds, fictitious molecules), using the FP-LAPW method.