Journal Article

FZJ-2022-04138

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Ab initio calculation of the Hubbard U and Hund exchange J in local moment magnets: The case of Mn-based full Heusler compounds

Tas, M. (Corresponding author) ; Şaşıoğlu, E. ; Blügel, S.FZJ* ; Mertig, I. ; Galanakis, I.

2022
APS College Park, MD

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Please use a persistent id in citations: http://hdl.handle.net/2128/32305  doi:10.1103/PhysRevMaterials.6.114401

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 numbers 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.

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Contributing Institute(s):

1. Quanten-Theorie der Materialien (IAS-1)
2. Quanten-Theorie der Materialien (PGI-1)
3. JARA-FIT (JARA-FIT)
4. JARA - HPC (JARA-HPC)

Research Program(s):

1. 5211 - Topological Matter (POF4-521) (POF4-521)

Appears in the scientific report 2022

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Database coverage:
; ; ; Clarivate Analytics Master Journal List ; Current Contents - Physical, Chemical and Earth Sciences ; Essential Science Indicators ; IF < 5 ; JCR ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection

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