Collectivization of Electronic Spin Distributions and Magneto-Electronic Properties of Atomic Clusters of Ga and In with As, V, and Mn

Abstract

Exponential increase in nano- and sub-nanoscale research has involved investigations of the microscopic nature and origin of magnetism, including a search for the smallest atomic clusters that possess collectivized electronic spin density distributions. In this work the Hartree-Fock (HF) and restricted open-shell HF (ROHF) methods have been used to synthesize virtually (i.e., fundamental theory-based, computationally) a set of small pyramidal clusters of Ga or In atoms with As, V, and Mn atoms. The majority of the clusters are not destabilized by inclusion of vanadium or manganese atoms. The cluster charge and spin density distributions are collectivized. The In-based clusters with V or Mn atoms possess relatively large spin density values that may be of interest for spintronic materials development