The 3d Transition Metals

Abstract

The first two elements of this series, i.e., Sc and Ti, and the last one, Zn, have the hcp structure as shown in the total energy plots. The total energy graphs for Cr and Mn are predicting the correct ground state i.e. antiferromagnetic for Cr and alpha-Mn for Mn. Sc and Ti have very similar energy bands, with Sc displaying a very high N(E_F). Zn is very different, characterized by a set of narrow d bands located far below E_F. V and bcc Cr also have similar bands and DOS, differing in the position of E_F which results in a high N(E_F) for V and low N(E_F) for Cr. The tight-binding parameters of Cr and Mn were found for the bcc structure. The next three elements of the series, Fe, Co and Ni, are known to be ferromagnetic as it is confirmed in the total energy plots. Their energy bands and DOS are shown separately for the two spins and the tight-binding parameters are fitted to spin-polarized calculations in the bcc, hcp, and fcc structure and their integrated DOS give magneton numbers of 3.1, 1.64, and 0.67, respectively. Finally, Cu has an fcc ground state and d bands significantly below E_F and a low value of N(E_F).