This title appears in the Scientific Report :
2022
Please use the identifier:
http://dx.doi.org/10.1103/PhysRevMaterials.6.114401 in citations.
Please use the identifier: http://hdl.handle.net/2128/32305 in citations.
Ab initio calculation of the Hubbard U and Hund exchange J in local moment magnets: The case of Mn-based full Heusler compounds
Ab initio calculation of the Hubbard U and Hund exchange J in local moment magnets: The case of Mn-based full Heusler compounds
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 conjunctio...
Saved in:
Personal Name(s): | Tas, M. (Corresponding author) |
---|---|
Şaşıoğlu, E. / Blügel, S. / Mertig, I. / Galanakis, I. | |
Contributing Institute: |
Quanten-Theorie der Materialien; IAS-1 JARA - HPC; JARA-HPC JARA-FIT; JARA-FIT Quanten-Theorie der Materialien; PGI-1 |
Published in: | Physical review materials, 6 (2022) 11, S. 114401 |
Imprint: |
College Park, MD
APS
2022
|
DOI: |
10.1103/PhysRevMaterials.6.114401 |
Document Type: |
Journal Article |
Research Program: |
Topological Matter |
Link: |
OpenAccess |
Publikationsportal JuSER |
Please use the identifier: http://hdl.handle.net/2128/32305 in citations.
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. |