Please use this identifier to cite or link to this item: http://dx.doi.org/10.18419/opus-11397
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dc.contributor.authorIkeda, Yuji-
dc.contributor.authorLehmann, Tanja S.-
dc.contributor.authorWidenmeyer, Marc-
dc.contributor.authorCoduri, Mauro-
dc.contributor.authorGrabowski, Blazej-
dc.contributor.authorNiewa, Rainer-
dc.date.accessioned2021-04-07T10:29:59Z-
dc.date.available2021-04-07T10:29:59Z-
dc.date.issued2021de
dc.identifier.isbn0925-8388-
dc.identifier.urihttp://elib.uni-stuttgart.de/handle/11682/11414-
dc.identifier.urihttp://nbn-resolving.de/urn:nbn:de:bsz:93-opus-ds-114144de
dc.identifier.urihttp://dx.doi.org/10.18419/opus-11397-
dc.description.abstractThe crystal structure and phase stability of Co2N are revisited based on experiments and first-principles calculations. Powder X-ray diffraction (PXRD) measurements and Rietveld refinements clearly confirm that the stable crystal structure of Co2N is an isotype of η-Fe2C and Co2C with the space group Pnnm rather than the closely related ζ-Fe2N with the space group Pbcn. The refined lattice parameters of Co2N in the Pnnm structure are a = 4.6108(1) Å, b = 4.3498(1) Å, c = 2.85592(7) Å, obtained from X-ray diffraction using synchrotron radiation. Furthermore, differential scanning calorimetry (DSC) with subsequent diffraction experiments reveal an endothermal transition to an ε-type order at 398 °C followed by an exothermal decomposition at 446 °C. First-principles density-functional-theory (DFT) calculations including the Hubbard U correction (DFT+U) demonstrate that it is essential for transition metal nitrides to consider strong electron correlation to predict the correct experimental structure and magnetic state. In particular, an effective value of Ueff = 2.75 eV can be utilized to obtain an antiferromagnetic Pnnm phase of Co2N in agreement with experiments.en
dc.language.isoende
dc.relationinfo:eu-repo/grantAgreement/EC/H2020/639211de
dc.relation.uridoi:10.1016/j.jallcom.2020.156341de
dc.rightsinfo:eu-repo/semantics/openAccessde
dc.subject.ddc530de
dc.titleCrystal structure and phase stability of Co2N: a combined first-principles and experimental studyen
dc.typearticlede
ubs.fakultaetChemiede
ubs.fakultaetFakultätsübergreifend / Sonstige Einrichtungde
ubs.institutInstitut für Anorganische Chemiede
ubs.institutInstitut für Materialwissenschaftde
ubs.institutFakultätsübergreifend / Sonstige Einrichtungde
ubs.publikation.noppnyesde
ubs.publikation.seiten10de
ubs.publikation.sourceJournal of alloys and compounds, 854 (2021), 156341de
ubs.publikation.typZeitschriftenartikelde
Appears in Collections:03 Fakultät Chemie

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