Ab initio calculation of the Hubbard U and Hund exchange J in local moment magnets: The case of Mn-based full Heusler compounds

Abstract

Mn-based full Heusler compounds possess well-defined local atomic Mn moments, and thus the correlation effects between localized d electrons are expected to play an important role in determining the electronic and magnetic properties of these materials. Employing ab-initio calculations in conjunction with the constrained random-phase approximation (cRPA) method, we calculate the strength of the effective on-site Coulomb interaction parameters (Hubbard U and Hund exchange J) in the case of X2MnZ full Heusler compounds with X being one of Ni, Pd or Cu, and Z being one of In, Sn, Sb or Te. We show that the Z element (or sp element) in Heusler compounds significantly reduces the strength of the Hubbard U parameter for Mn 3d electrons compared to the elementary bulk Mn. On the contrary, the effect of the sp-atom on the strength of the U parameter of Ni, Cu or Pd valence d electrons is not so substantial with respect to the elementary bulk values. The U values for all transition metal atoms decrease with increasing sp electron number in the In-Sn-Sb-Te sequence. Our cRPA calculations reveal that despite their well-defined local magnetic moments, the Mn-based full Heusler alloys fall into the category of the weakly correlated materials.