ИСТИНА

We have successfully produced and characterized a series of ternary chalcogenides based on the Ni3M-type fragments (see fig.1) that are essentially intergrowth structures formed by nickel – p-metal and nickel – chalcogen blocks1-2. To gain more insight into the principles of formation of such structures, we have studied electronic structures and bonding in ternary compounds and their parent binaries based on the first-principles calculations (DFT/FP-LAPW, DFT/PAW). Topological analysis of charge density and ELF/ELI-D electron localization indicators reveals the difference in the bonding patterns between Ni3M binaries that are partially reflected in the derivative structures. We have also used calculations to develop a way of estimating the stability of ternary chalcogenides with respect to their parent compounds. In some cases, the effect of a mutual stabilization of nickel – p-metal and nickel – chalcogen fragments was demonstrated.