Comparison between experiment and calculated band structures for DyN and SmN

Preston, A. R. H.; Granville, S.; Housden, D. H.; Ludbrook, B.; Ruck, B. J.; Trodahl, H. J.; Bittar, A.; Williams, G. V. M.; Downes, James E.; DeMasi, A.; Zhang, Y.; Smith, Kevin; Lambrecht, Walter R. L.

doi:10.1103/physrevb.76.245120

Cited by 63 publications

(84 citation statements)

References 27 publications

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“…8 is not directly affected by contamination by Eu 2+ , and it shows a shape that is consistent with that measured in other rare-earth nitrides. 18,22 As expected the XES agrees well in shape with the calculated N-p PDOS in either LSDA+U or GW theories.…”

Section: Comparison Of Spectroscopies With Theorysupporting

confidence: 82%

“…This provides evidence that growth of EuN using nitrogen gas requires that the nitrogen source be excited. This is in contrast to other rare-earth nitrides such as GdN, SmN, or DyN, which can be grown 22,59 under a partial pressure of non-excited N 2 , hinting at different chemistry involved in EuN growth.…”

Section: A Epitaxial Film Growthmentioning

confidence: 72%

“…We also include in the figure the XAS from GdN published previously. 22 The spectra have been aligned to the absorption onsets.…”

Section: B Xas/xps Analysis Of Sample Qualitymentioning

confidence: 99%

“…[15][16][17][18][19][20][21] Far fewer experimental data concerning the rest of the series are available. [22][23][24][25][26] Of particular interest are the properties of EuN. 3,[27][28][29] The ground state of the Eu 3+ ion, the charge state anticipated when Eu bonds to nitrogen, has total angular momentum J = 0, so is non-magnetic.…”

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confidence: 99%

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Electronic structure of EuN: Growth, spectroscopy, and theory

et al. 2011

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We present a detailed study of the electronic structure of europium nitride (EuN), comparing spectroscopic data to the results of advanced electronic structure calculations. We demonstrate the epitaxial growth of EuN films, and show that in contrast to other rare-earth nitrides successful growth of EuN requires an activated nitrogen source. Synchrotron-based x-ray spectroscopy shows the samples contain predominantly Eu 3+ , but with a small and varying quantity of Eu 2+ that we associate with defects, most likely nitrogen vacancies. X-ray absorption and x-ray emission spectroscopies (XAS and XES) at the nitrogen K-edge are compared to several different theoretical models, namely LSDA+U (local spin density functional theory with Hubbard U corrections), dynamic mean field theory in the Hubbard-I approximation, and QSGW (quasiparticle self-consistent GW ) calculations. The DMFT and QSGW models capture better the density of conduction band states than LSDA+U . Only the Hubbard-I model contains a correct description of the Eu 4f atomic multiplets and locates their energies relative to the band states, and we see some evidence in XAS for hybridization between the conduction band and the the lowest lying 8 S multiplet. The Hubbard-I model is also in good agreement with purely atomic mutliplet calculations for the Eu M-edge XAS. LSDA+U and DMFT find a metallic ground state, while QSGW predicts a direct band gap at X for EuN of about 0.9 eV that matches closely an absorption edge seen in optical transmittance at 0.9 eV and a smaller indirect gap. Overall, the combination of theoretical methods and spectroscopies provides insights into the complex nature of the electronic structure of this material. The results imply that EuN is a narrow band-gap semiconductor that lies close to the metal-insulator boundary, where the close proximity to the Fermi level of an empty Eu 4f multiplet raises the possibility of tuning both the magnetic and electronic states in this system.

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Section: Comparison Of Spectroscopies With Theorysupporting

confidence: 82%

Section: A Epitaxial Film Growthmentioning

confidence: 72%

“…We also include in the figure the XAS from GdN published previously. 22 The spectra have been aligned to the absorption onsets.…”

Section: B Xas/xps Analysis Of Sample Qualitymentioning

confidence: 99%

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confidence: 99%

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Electronic structure of EuN: Growth, spectroscopy, and theory

et al. 2011

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“…The electronic structure results based on the LSDA+U method favor a half-metallic ground state, whereas if we include the spin-orbit coupling a magnetic AFtype II structure is obtained with moments that nearly cancel. The nearly linear field dependence of the SmN magnetization, at 2 K, experimentally observed in a thin film close to being stoichiometric, [13] is not in contradiction with AF ordering. In addition, the presence of SO coupling leads to and enlarged semiconducting gap.…”

Section: Resultsmentioning

confidence: 66%

Magnetism and electronic structure calculation of SmN

Morari

Beiuşeanu

Marco

et al. 2015

J. Phys.: Condens. Matter

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Abstract. The results of the electronic structure calculations performed on SmN by using the LDA+U method with and without including the spin-orbit coupling are presented. Within the LDA+U approach, a N(2p) band polarization of ≃ 0.3 µ B is induced by Sm(4f )-N(2p) hybridization, and a half-metallic ground state is obtained. By including spin-orbit coupling the magnetic structure was shown to be antiferromagnetic of type II, with Sm spin and orbital moments nearly cancelling. This results into a semiconducting ground state, which is in agreement with experimental results.

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Untersuchung von Schwingungen in Bezug auf Spin‐Phonon‐Kopplung in Einzelmolekülmagneten mittels nuklearer inelastischer Streuung am ¹⁶¹Dy‐Kern

et al. 2020

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Erstmalig wurde Synchrotron‐basierte nukleare inelastische Streuung (NIS) unter Nutzung des Mößbauer‐Isotops 161Dy für die Untersuchung der vibronischen Eigenschaften eines DyIII‐basierten Einzelmolekülmagneten, [Dy(Cy3PO)2(H2O)5]Br3⋅2 (Cy3PO)⋅2 H2O⋅2 EtOH, eingesetzt. Die experimentelle partielle Phononen‐Zustandsdichte, die alle Schwingungen mit einer Auslenkung des DyIII‐Ions enthält, wurde mit Hilfe von auf Dichtefunktionaltheorie (DFT) basierenden Simulationen reproduziert, was die Zuordnung aller intramolekularen Schwingungsmoden des Moleküls ermöglicht. Diese Studie zeigt, dass 161Dy‐NIS als eine experimentelle Methode ein hohes Potential besitzt, um zur Klärung der Rolle von Phononen in Einzelmolekülmagneten beizutragen.

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Comparison between experiment and calculated band structures for DyN and SmN

Cited by 63 publications

References 27 publications

Electronic structure of EuN: Growth, spectroscopy, and theory

Electronic structure of EuN: Growth, spectroscopy, and theory

Magnetism and electronic structure calculation of SmN

Untersuchung von Schwingungen in Bezug auf Spin‐Phonon‐Kopplung in Einzelmolekülmagneten mittels nuklearer inelastischer Streuung am ¹⁶¹Dy‐Kern

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Comparison between experiment and calculated band structures for DyN and SmN

Cited by 63 publications

References 27 publications

Electronic structure of EuN: Growth, spectroscopy, and theory

Electronic structure of EuN: Growth, spectroscopy, and theory

Magnetism and electronic structure calculation of SmN

Untersuchung von Schwingungen in Bezug auf Spin‐Phonon‐Kopplung in Einzelmolekülmagneten mittels nuklearer inelastischer Streuung am 161Dy‐Kern

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Untersuchung von Schwingungen in Bezug auf Spin‐Phonon‐Kopplung in Einzelmolekülmagneten mittels nuklearer inelastischer Streuung am ¹⁶¹Dy‐Kern