000910786 001__ 910786
000910786 005__ 20230123110718.0
000910786 0247_ $$2doi$$a10.1103/PhysRevMaterials.6.114401
000910786 0247_ $$2ISSN$$a2475-9953
000910786 0247_ $$2ISSN$$a2476-0455
000910786 0247_ $$2Handle$$a2128/32305
000910786 0247_ $$2WOS$$aWOS:000884781000003
000910786 037__ $$aFZJ-2022-04138
000910786 082__ $$a530
000910786 1001_ $$0P:(DE-HGF)0$$aTas, M.$$b0$$eCorresponding author
000910786 245__ $$aAb initio calculation of the Hubbard U and Hund exchange J in local moment magnets: The case of Mn-based full Heusler compounds
000910786 260__ $$aCollege Park, MD$$bAPS$$c2022
000910786 3367_ $$2DRIVER$$aarticle
000910786 3367_ $$2DataCite$$aOutput Types/Journal article
000910786 3367_ $$0PUB:(DE-HGF)16$$2PUB:(DE-HGF)$$aJournal Article$$bjournal$$mjournal$$s1667459727_8861
000910786 3367_ $$2BibTeX$$aARTICLE
000910786 3367_ $$2ORCID$$aJOURNAL_ARTICLE
000910786 3367_ $$00$$2EndNote$$aJournal Article
000910786 520__ $$aMn-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.
000910786 536__ $$0G:(DE-HGF)POF4-5211$$a5211 - Topological Matter (POF4-521)$$cPOF4-521$$fPOF IV$$x0
000910786 588__ $$aDataset connected to CrossRef, Journals: juser.fz-juelich.de
000910786 7001_ $$0P:(DE-HGF)0$$aŞaşıoğlu, E.$$b1
000910786 7001_ $$0P:(DE-Juel1)130548$$aBlügel, S.$$b2
000910786 7001_ $$0P:(DE-HGF)0$$aMertig, I.$$b3
000910786 7001_ $$00000-0002-5845-4318$$aGalanakis, I.$$b4
000910786 773__ $$0PERI:(DE-600)2898355-5$$a10.1103/PhysRevMaterials.6.114401$$gVol. 6, no. 11, p. 114401$$n11$$p114401$$tPhysical review materials$$v6$$x2475-9953$$y2022
000910786 8564_ $$uhttps://juser.fz-juelich.de/record/910786/files/PhysRevMaterials.6.114401.pdf$$yOpenAccess
000910786 909CO $$ooai:juser.fz-juelich.de:910786$$pdnbdelivery$$pdriver$$pVDB$$popen_access$$popenaire
000910786 9101_ $$0I:(DE-HGF)0$$6P:(DE-HGF)0$$a Institute of Physics, Martin Luther University Halle-Wittenberg$$b1
000910786 9101_ $$0I:(DE-588b)5008462-8$$6P:(DE-Juel1)130548$$aForschungszentrum Jülich$$b2$$kFZJ
000910786 9101_ $$0I:(DE-HGF)0$$60000-0002-5845-4318$$a Department of Materials Science, School of Natural Sciences, University of Patras, GR-26504 Patra, Greece$$b4
000910786 9131_ $$0G:(DE-HGF)POF4-521$$1G:(DE-HGF)POF4-520$$2G:(DE-HGF)POF4-500$$3G:(DE-HGF)POF4$$4G:(DE-HGF)POF$$9G:(DE-HGF)POF4-5211$$aDE-HGF$$bKey Technologies$$lNatural, Artificial and Cognitive Information Processing$$vQuantum Materials$$x0
000910786 9141_ $$y2022
000910786 915__ $$0LIC:(DE-HGF)APS-112012$$2HGFVOC$$aAmerican Physical Society Transfer of Copyright Agreement
000910786 915__ $$0StatID:(DE-HGF)0113$$2StatID$$aWoS$$bScience Citation Index Expanded$$d2021-01-27
000910786 915__ $$0StatID:(DE-HGF)0510$$2StatID$$aOpenAccess
000910786 915__ $$0StatID:(DE-HGF)0160$$2StatID$$aDBCoverage$$bEssential Science Indicators$$d2021-01-27
000910786 915__ $$0StatID:(DE-HGF)0100$$2StatID$$aJCR$$bPHYS REV MATER : 2021$$d2022-11-25
000910786 915__ $$0StatID:(DE-HGF)0200$$2StatID$$aDBCoverage$$bSCOPUS$$d2022-11-25
000910786 915__ $$0StatID:(DE-HGF)0300$$2StatID$$aDBCoverage$$bMedline$$d2022-11-25
000910786 915__ $$0StatID:(DE-HGF)0199$$2StatID$$aDBCoverage$$bClarivate Analytics Master Journal List$$d2022-11-25
000910786 915__ $$0StatID:(DE-HGF)0150$$2StatID$$aDBCoverage$$bWeb of Science Core Collection$$d2022-11-25
000910786 915__ $$0StatID:(DE-HGF)1150$$2StatID$$aDBCoverage$$bCurrent Contents - Physical, Chemical and Earth Sciences$$d2022-11-25
000910786 915__ $$0StatID:(DE-HGF)9900$$2StatID$$aIF < 5$$d2022-11-25
000910786 9201_ $$0I:(DE-Juel1)IAS-1-20090406$$kIAS-1$$lQuanten-Theorie der Materialien$$x0
000910786 9201_ $$0I:(DE-Juel1)PGI-1-20110106$$kPGI-1$$lQuanten-Theorie der Materialien$$x1
000910786 9201_ $$0I:(DE-82)080009_20140620$$kJARA-FIT$$lJARA-FIT$$x2
000910786 9201_ $$0I:(DE-82)080012_20140620$$kJARA-HPC$$lJARA - HPC$$x3
000910786 980__ $$ajournal
000910786 980__ $$aVDB
000910786 980__ $$aUNRESTRICTED
000910786 980__ $$aI:(DE-Juel1)IAS-1-20090406
000910786 980__ $$aI:(DE-Juel1)PGI-1-20110106
000910786 980__ $$aI:(DE-82)080009_20140620
000910786 980__ $$aI:(DE-82)080012_20140620
000910786 9801_ $$aFullTexts