Substrate orientation dependent structural, electronic and magnetic properties of V and Cr linear chains

Abstract In order to gauge the effect of substrate orientation on the structural, electronic and magnetic properties of linear chains (LCs) of transition metals we have investigated the chain + substrate systems comprising LCs of V and Cr on different orientations of Cu substrate (Cu(110), Cu(001) and Cu(111)). We find that Cu(110) mimics the Cu bulk in a better manner than Cu(001) and Cu(111) substrates for the same number of atomic layers used to build these substrates. Structural relaxation unfurls the surface reconstruction of Cu(001) and Cu(111) chain + substrate systems. The strength of chain + substrate interaction depends on the substrate orientation as well as on the type of chain atom. The magnetic moment of chain atoms quenches to some extent when deposited over the substrates. Furthermore, Cu(110) is found to be energetically favoured for deposition of these chains, though it affects the magnetic moment on chain atoms more adversely than Cu(001) and Cu(111). Hybridization of electronic states of chain and substrate atoms is illustrated by broadening of the density of states (DOS) for chain + substrate systems.