Ab initio study of the half-metallic full-Heusler compounds Co2ZAl [Z = Sc, Ti, V, Cr, Mn, Fe]; the role of electronic correlations

Abstract

We study the structural, electronic, and magnetic properties of Co2ZAl compounds employing a pseudopotential electronic band structure method. The stability of the compounds is established through formation and cohesive energy calculations. The effect of the lattice parameter variation on the electronic and magnetic properties of the compounds is investigated and meticulous explanation is provided for the observed behavior. The variation of the individual spin magnetic moments and the stability of the total spin magnetic moment during the expansion and contraction of the lattice parameter is observed and an attempt is made to understand the obtained behavior. Finally, we implement DFT+U to examine its consequences on the electronic and magnetic properties of the Co2ZAl compounds. We find that the use of DFT+U is not justified for these compounds and in some cases like Co2MnAl it produces unrealistic properties. Exception is Co2FeAl where the desired half-metallicity is restored after the inclusion of on-site correlations. We explain why the on-site correlations might be important for Co2FeAl by comparing it with other Heusler alloys where the correlation was found to be meaningful to explain the observed magnetic moments.