Importance of the fourth-rank zero field splitting parameters for Fe²⁺ (S = 2) adatoms on the CuN/Cu(100) surface evidenced by their determination based on DFT and experimental data

Abstract

Single atoms on surfaces (adatoms) have, due to potential applications, been extensively studied using STM, IETS, INS, and EPR techniques or using DFT and ab initio methods. Especially interesting are...