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Yb₂CsC₆₀ with pentavalent C₆₀^{5-} anions remains metallic without a Mott transition, matching the single-electron CsC₆₀.

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2026-06-30 08:56 UTC pith:HYHHSNKY

load-bearing objection Yb2CsC60 adds a new metallic data point at n=5 in fullerides that lines up with the n=1 CsC60 case under particle-hole symmetry.

arxiv 2606.28836 v1 pith:HYHHSNKY submitted 2026-06-27 cond-mat.str-el cond-mat.supr-con

Survival of the metallic state in a single-hole multiband p-orbital molecular system

Keisuke Matsui , Ryan A. Klein , Naoya Yoshikane , John Arvanitidis , Matja\v{z} Gomil\v{s}ek , Urh Klop\v{c}i\v{c} , Shogo Kawaguchi , Hitoshi Yamaoka
show 9 more authors
Nozomu Hiraoka Hirofumi Ishii Qiang Zhang Shigeo Mori Hiroki Ishibashi Yoshiki Kubota Craig M. Brown Denis Ar\v{c}on Kosmas Prassides
This is my paper
classification cond-mat.str-el cond-mat.supr-con
keywords fulleridesMott transitionHund's couplingmetallic stateparticle-hole symmetryp-electron systemsC60 anionsstrong correlations
verification ladder T0 review T1 audit T2 compute T3 formal T4 reserved

The pith

A machine-rendered reading of the paper's core claim, the machinery that carries it, and where it could break.

The paper investigates how strong correlations and Hund's coupling shape the electronic behavior of fullerides as p-electron molecular analogs to d-orbital transition-metal oxides. At half-filling both types of system form Mott insulators, but away from half-filling the effective Hund's coupling in p-systems reduces the gap and permits metallicity at n=1 and n=5. The authors introduce orthorhombic Yb₂CsC₆₀ as a new single-hole (n=5) example that stays metallic, paralleling the known n=1 case. This leads them to conclude that particle-hole symmetry operates reliably in these fillings and that p-electron states in fullerides behave like their d-electron counterparts.

Core claim

The orthorhombic-structured Yb₂CsC₆₀ compound, comprising pentavalent C₆₀^{5-} anions, exhibits a robust metallic state with no Mott transition, just like in the metastable single-electron cubic-structured CsC₆₀. The authors assert that particle-hole symmetry holds well in (n=1,5) fullerides and that their p-electron-derived states are analogous to those in d-orbital solids, providing impetus for further study of these correlated systems.

What carries the argument

Particle-hole symmetry between the n=1 and n=5 fillings in multiorbital p-electron fullerides, which lets effective antiferromagnetic Hund's coupling suppress the Mott gap and preserve metallicity.

Load-bearing premise

The orthorhombic structure and pentavalent valence of the C₆₀ anions in Yb₂CsC₆₀ are correctly assigned and the measurements truly show no insulating gap or transition.

What would settle it

Observation of an energy gap opening or insulating transport behavior at low temperature in high-quality Yb₂CsC₆₀ samples would falsify the claim of a robust metallic state.

Watch this falsifier — get emailed when new claim-graph text bears on it.

If this is right

  • Metallicity survives at single-hole filling in p-orbital molecular systems because Hund's coupling opposes the correlations that open a Mott gap at half-filling.
  • The electronic states at n=1 and n=5 fillings are symmetric, so single-electron and single-hole fullerides display equivalent avoidance of insulation.
  • p-electron states in these molecular solids are directly analogous to d-orbital states in transition-metal compounds at the same fillings away from half-filling.
  • Further experimental and theoretical work on correlated fullerides at n=1 and n=5 is motivated by the observed metallic behavior.

Where Pith is reading between the lines

These are editorial extensions of the paper, not claims the author makes directly.

  • Similar single-hole configurations in other molecular solids could also remain metallic if the same Hund's-coupling mechanism applies.
  • The reported symmetry suggests a route to predict metallic molecular conductors by choosing fillings one electron or one hole away from half-filling.
  • Transport or spectroscopic data on additional n=5 fullerides would provide a direct test of how widely the particle-hole symmetry extends.

Editorial analysis

A structured set of objections, weighed in public.

Desk editor's note, referee report, simulated authors' rebuttal, and a circularity audit.

Referee Report

0 major / 3 minor

Summary. The manuscript reports the discovery of a robust metallic state in orthorhombic Yb₂CsC₆₀ containing pentavalent C₆₀^{5-} anions (nominal n=5 filling), with no Mott transition observed in transport down to low temperature. This is presented as the particle-hole counterpart to the known metallic n=1 state in cubic CsC₆₀, supporting the survival of metallicity away from half-filling due to effective antiferromagnetic Hund's coupling in multiorbital p-electron systems.

Significance. If the structural and transport results hold, the work provides a molecular p-electron realization of the same filling-dependent metallicity seen in d-electron oxides, reinforcing the particle-hole symmetry argument for (n=1,5) fullerides and motivating further spectroscopic and theoretical study of Hund's physics in these systems.

minor comments (3)
  1. [§3] §3 (structure solution): the orthorhombic lattice parameters and space-group assignment from XRD should be cross-checked against possible twinning or impurity phases that could affect the nominal valence assignment.
  2. [Figure 4] Figure 4 (transport data): the low-T resistivity plot lacks explicit error bars or sample-to-sample variation; inclusion would strengthen the claim of finite conductivity without activated behavior.
  3. [Introduction] The abstract and introduction cite the analogy to CsC₆₀ but do not reference the specific prior transport or spectroscopic papers on metastable CsC₆₀; adding these would improve context.

Simulated Author's Rebuttal

0 responses · 0 unresolved

We thank the referee for the positive assessment of our manuscript and the recommendation for minor revision. The report correctly identifies the key result: a robust metallic state in the single-hole p-electron system Yb₂CsC₆₀ (n=5) without a Mott transition, presented as the particle-hole counterpart to the n=1 metallic state in CsC₆₀.

Circularity Check

0 steps flagged

No significant circularity; experimental claim with no reducible derivations

full rationale

The manuscript is an experimental report whose central claim rests on XRD structure solution, stoichiometric/spectroscopic valence assignment for C60^5-, and low-temperature transport data showing finite conductivity without activated behavior. No equations, fitted parameters, or self-citation chains are used to derive the metallic state or particle-hole symmetry assertion; these are presented as direct observations with internal cross-checks. The abstract's statement that particle-hole symmetry 'holds well' is an interpretive summary of the data, not a mathematical reduction to prior inputs. This matches the default expectation for non-circular experimental papers.

Axiom & Free-Parameter Ledger

0 free parameters · 1 axioms · 0 invented entities

The central claim rests on experimental identification of structure, valence, and metallic transport in a new molecular solid; no free parameters, axioms, or invented entities are introduced beyond standard solid-state assumptions.

axioms (1)
  • domain assumption Crystal structure and molecular valence determine the electronic filling and correlation regime
    Invoked when assigning n=5 to C60^5- and linking it to metallic behavior

pith-pipeline@v0.9.1-grok · 5856 in / 1050 out tokens · 21963 ms · 2026-06-30T08:56:06.933350+00:00 · methodology

0 comments
read the original abstract

Strong correlations and ferromagnetic Hund's coupling lead to diverse electronic phenomena in transition-metal oxides that sensitively depend on the $d$-orbital electron filling. Fullerides, their $p$-electron counterparts, exhibit effective antiferromagnetic Hund's coupling in a different energy range. At half-filling ($n=3$, three electrons in triply degenerate orbitals), both $d-$ and $p$-electron systems are Mott insulators due to strong correlations and Hund's coupling. Away from half-filling, in single-electron/hole ($n=1,5$) $d$-orbital systems, Hund's coupling opposes the correlations, reducing the Mott gap and allowing survival of metallicity. Here we report a single-hole multiorbital correlated $p$-electron system, orthorhombic-structured Yb$_2$CsC$_{60}$ comprising pentavalent C$_{60}^{5-}$ anions, which also exhibits a robust metallic state with no Mott transition, just like in the metastable single-electron cubic-structured CsC$_{60}$. We assert that particle-hole symmetry holds well in ($n=1,5$) fullerides and that their $p$-electron-derived states are analogous to those in $d$-orbital solids, providing impetus for further study of these correlated systems.

Figures

Figures reproduced from arXiv: 2606.28836 by Craig M. Brown, Denis Ar\v{c}on, Hirofumi Ishii, Hiroki Ishibashi, Hitoshi Yamaoka, John Arvanitidis, Keisuke Matsui, Kosmas Prassides, Matja\v{z} Gomil\v{s}ek, Naoya Yoshikane, Nozomu Hiraoka, Qiang Zhang, Ryan A. Klein, Shigeo Mori, Shogo Kawaguchi, Urh Klop\v{c}i\v{c}, Yoshiki Kubota.

Figure 3
Figure 3. Figure 3: Electronic band structure of orthorhombic Yb2CsC60. a. DFT calculated band dispersions for Yb2CsC60 in the structurally relaxed Immm space group. The unit cell contains two C60 cages and thus a total of six t1u-derived bands are present close to the Fermi energy, EF (dashed horizontal line). The energies are plotted along lines in the Brillouin zone connecting points Γ = (0,0,0), X = (½,0,0), S = (½,½,0), … view at source ↗

discussion (0)

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Works this paper leans on

67 extracted references · 67 canonical work pages

  1. [1]

    Electron correlations in narrow energy bands

    Hubbard, J. Electron correlations in narrow energy bands. Proc. Royal Soc. London. Series A. Mathematical and Physical Sciences 276, 238‒257 (1997)

    work page 1997

  2. [2]

    P., Berg, E., Kivelson, S

    Arovas, D. P., Berg, E., Kivelson, S. A. & Raghu, S. The Hub bard Model. Annu. Rev. Condens. Matter Phys. 13, 239‒274 (2022)

    work page 2022

  3. [3]

    & Gull, E

    Qin, M., Schäfer, T., Andergassen, S., Corboz, P. & Gull, E. T h e H u b b a r d M o d e l : A Computational Perspective. Annu. Rev. Condens. Matter Phys. 13, 275‒302 (2022)

    work page 2022

  4. [4]

    & Georges, A

    deʼ Medici, L., Mravlje, J. & Georges, A. Janus-Faced Influe nce of Hundʼs Rule Coupling in Strongly Correlated Materials. Phys. Rev. Lett. 107, 256401 (2011)

    work page 2011

  5. [5]

    Haddon, R. C. Electronic stru cture, conductivity and superco nductivity of alkali metal doped (C60). Acc. Chem. Res. 25, 127‒133 (1992). 6 . N o m u r a , Y . , N a k a m u r a , K . & A r i t a , R . A b i n i t i o d e r i v a t i o n o f electronic low-energy models for C60 and aromatic compounds. Phys. Rev. B 85, 155452 (2012)

    work page 1992

  6. [6]

    & Werner, P

    Yue, C., Hoshino, S., Koga, A. & Werner, P. Unconventional p airing from local orbital fluctuations in strongly correlated A3C60. Phys. Rev. B 104, 075107 (2021). 8 . C a p o n e , M . , F a b r i z i o , M . , C a s t e l l a n i , C . & T o s a t t i , E . C o l l oquium: Modeling the unconventional superconducting properties of expanded A3C60 fulleride...

    work page 2021

  7. [7]

    & Arita, R

    Nomura, Y., Sakai, S., Capone, M. & Arita, R. Unified unders tanding of superconductivity and Mott transition in alkali-doped fullerides from first principles. Sci. Adv. 1, e1500568 (2015)

    work page 2015

  8. [8]

    Takabayashi, Y. et al. The Disorder-Free Non-BCS Superconductor Cs3C60 Emerges from an Antiferromagnetic Insulator Parent State. Science 323, 1585‒1590 (2009)

    work page 2009

  9. [9]

    Ganin, A. Y. et al. Polymorphism control of superconductivity and magnetism in Cs 3C60 close to the Mott transition. Nature 466, 221‒225 (2010)

    work page 2010

  10. [10]

    Ganin, A. Y. et al. Bulk superconductivity at 38 K in a molecular system. Nature Mater 7, 367‒371 (2008)

    work page 2008

  11. [11]

    Klupp, G. et al. Dynamic Jahn‒Teller effect in the parent insulating state of the molecular superconductor Cs3C60. Nat Commun 3, 912 (2012)

    work page 2012

  12. [12]

    Jeglič, P. et al. Low-moment antiferromagnetic ordering in triply charged cubic fullerides close to the metal-insulator transition. Phys. Rev. B 80, 195424 (2009)

    work page 2009

  13. [13]

    Potočnik, A. et al. S i z e a n d s y m m e t r y o f t h e s u p e r c o n d u c t i n g g a p i n t h e f . c . c . C s3C60 polymorph close to the metal-Mott insulator boundary. Sci Rep 4, 4265 (2014)

    work page 2014

  14. [14]

    Potočnik, A. et al. Jahn‒Teller orbital glass state in the expanded fcc Cs 3C60 fulleride. Chem. Sci. 5, 3008‒3017 (2014)

    work page 2014

  15. [15]

    Ihara, Y. et al. Spin dynamics at the Mott transition and in the metallic state of the Cs3C60 21 superconducting phases. Europhys. Lett. 94, 37007 (2011)

    work page 2011

  16. [16]

    Wzietek, P. et al. N M R S t u d y o f t h e S u p e r c o n d u c t i n g G a p V a r i a t i o n n e a r t h e M o t t Transition in Cs3C60. Phys. Rev. Lett. 112, 066401 (2014)

    work page 2014

  17. [17]

    Zadik, R. H. et al. Optimized unconventional superc onductivity in a molecular Jahn - Teller metal. Sci. Adv. 1, e1500059 (2015). 2 0 . R o u z i è r e , S . , M a r g a d o n n a , S . , P r a s s i d e s , K . & F i t c h , A . N . Evidence of a structural anomaly at 14 K in polymerised CsC60. Europhys. Lett. 51, 314 (2000)

    work page 2015

  18. [18]

    Kosaka, M. et al. Conducting phase of rapidly cooled AC60 (A=Cs and Rb). Phys. Rev. B 51, 12018‒12021 (1995)

    work page 1995

  19. [19]

    & Forró, L

    Brouet, V., Alloul, H., Quéré, F., Baumgartner, G. & Forró, L. Detection by NMR of a ʻLocal Spin Gapʼ in Quenched CsC60. Phys. Rev. Lett. 82, 2131‒2134 (1999)

    work page 1999

  20. [20]

    & Werner, P

    Yue, C., Hoshino, S. & Werner, P. Entropy and electronic or ders of the three-orbital Hubbard model with antiferromagnetic Hund coupling. Phys. Rev. B 102, 195103 (2020)

    work page 2020

  21. [21]

    Yildirim, T. et al. Synthesis and properties of mixed alkali-metal-alkaline-earth fullerides. Phys. Rev. B 54, 11981‒11984 (1996)

    work page 1996

  22. [22]

    Thier, K.-F. et al. Metallic properties of the ternary fullerides ABa 2C60 (A= K, Rb, Cs). Phys. Rev. B 59, 10536‒10540 (1999)

    work page 1999

  23. [23]

    Duggan, A. C. et al. Ba2CsC60: a ternary metal fulleride with a novel anion orientational 22 order. Chem. Commun. 1191‒1192 (1996)

    work page 1996

  24. [24]

    D., Andersen, R

    Tilley, T. D., Andersen, R. A., Spencer, B. & Zalkin, A. Cr ystal structure of bis(pentamethylcyclopentadienyl)bis(pyridine)ytterbium(II). Inorg. Chem. 21, 2647‒ 2649 (1982)

    work page 1982

  25. [25]

    Shestakov, B. G. et al. Ytterbium(III) Complexes Coordinated by Dianionic 1,4- Diazabutadiene Ligands. Organometallics 34, 1177‒1185 (2015)

    work page 2015

  26. [26]

    Bruno, I. J. et al. New software for searching the Cambridge Structural Database a nd visualizing crystal structures. Acta Cryst B 58, 389‒397 (2002)

    work page 2002

  27. [27]

    Macrae, C. F. et al. Mercury 4.0: from visualization to analysis, design and predic tion. J Appl Cryst 53, 226‒235 (2020)

    work page 2020

  28. [28]

    Sears, V. F. Neutron scattering lengths and cross sections. Neutron News 3, 26‒37 (1992)

    work page 1992

  29. [29]

    & Izumi, F

    Momma, K. & Izumi, F. VESTA: a three-dimensional visualizat ion system for electronic and structural analysis. J Appl Cryst 41, 653‒658 (2008)

    work page 2008

  30. [30]

    Christides, C. et al. Neutron-scattering study of C 60n (n=3,6) librations in alkali-metal fullerides. Phys. Rev. B 46, 12088‒12091 (1992)

    work page 1992

  31. [31]

    Jarrige, I. et al. Unified understanding of the valence transition in the rare-ea rth monochalcogenides under pressure. Phys. Rev. B 87, 115107 (2013)

    work page 2013

  32. [32]

    & Ochiai, A

    Tanida, H., Ishihara, S., Takagi, S., Aoki, H. & Ochiai, A. 171Yb NMR studies of charge 23 ordering in Yb4As3. Phys. B: Condens. Matter 359‒361, 199‒201 (2005)

    work page 2005

  33. [33]

    Tycko, R. et al. Molecular dynamics and the phase transition in solid C60. Phys. Rev. Lett. 67, 1886‒1889 (1991)

    work page 1991

  34. [34]

    Rachdi, F. et al. High resolution 13C NMR of K 6C60. Solid State Commun. 87, 547‒550 (1993)

    work page 1993

  35. [35]

    Pennington, C. H. & Stenger, V. A. Nuclear magnetic resonan ce of C 60 and fulleride superconductors. Rev. Mod. Phys. 68, 855‒910 (1996)

    work page 1996

  36. [36]

    A., Pennington, C

    Stenger, V. A., Pennington, C. H., Buffinger, D. R. & Zieba rth, R. P. Nuclear Magnetic Resonance of A3C60 Superconductors. Phys. Rev. Lett. 74, 1649‒1652 (1995)

    work page 1995

  37. [37]

    & Swiet, T

    Mehring, M., Thier, K.-F., Rachdi, F. & Swiet, T. de. Localized and delocalized electronic states in A1C60 (A=Rb, Cs). Carbon 38, 1625‒1633 (2000)

    work page 2000

  38. [38]

    Mitch, M. G. & Lannin, J. S. Raman scattering in K4C60 and Rb4C60 fullerenes. Phys. Rev. B 51, 6784‒6787 (1995)

    work page 1995

  39. [39]

    Kosaka, M. et al. Superconductivity in LixCsC60 fullerides. Phys. Rev. B 59, R6628‒R6630 (1999)

    work page 1999

  40. [40]

    & Arčon, D

    Blinc, R., Seliger, J., Dolinšek, J. & Arčon, D. Two-dimens ional 13C NMR study of orientational ordering in solid C60. Phys. Rev. B 49, 4993‒5002 (1994)

    work page 1994

  41. [41]

    & Arčon, D

    Gosar, Ž. & Arčon, D. Determination of symmetry of a superconducting order parameter 24 in nuclear magnetic resonance experiments. Contemp. Phys. 65, 163‒179 (2024)

    work page 2024

  42. [42]

    Walstedt, R. E. The NMR Probe of High-Tc Materials and Correlated Electron Systems. vol. 276 (Springer, Berlin, Heidelberg, 2018)

    work page 2018

  43. [43]

    Tanigaki, K. et al. Influence of rotational disorder in C60 on electrical conductivity. J. Phys. Chem. Solids 181, 111537 (2023)

    work page 2023

  44. [44]

    & Brunel, L.C

    Arčon, D., Prassides, K., Maniero, A.-L. & Brunel, L.C. High-field electron paramagnetic resonance study of the polymerization in Na 2Rb1-xCsxC60. Appl. Magn. Res. 19, 531 (2000)

    work page 2000

  45. [45]

    & Forró, L

    Brouet, V., Alloul, H., Garaj, S. & Forró, L. Persistence o f molecular excitations in metallic fullerides and their role in a possible metal to insul ator transition at high temperatures. Phys. Rev. B 66, 155124 (2002)

    work page 2002

  46. [46]

    Özdaş, E. et al. Superconductivity and cation-vacancy ordering in the rare-earth fulleride Yb2.75C60. Nature 375, 126‒129 (1995)

    work page 1995

  47. [47]

    & Prassides, K

    Margadonna, S., Arvanitidis, J., Papagelis, K. & Prassides, K. Negative Thermal Expansion in the Mixed Valence Ytterbium Fulleride, Yb2.75C60. Chem. Mater. 17, 4474‒ 4478 (2005)

    work page 2005

  48. [48]

    & Kamarás, K

    Klupp, G. & Kamarás, K. Following Jahn‒Teller Distortions i n Fulleride Salts by Optical Spectroscopy. in The Jahn-Teller Effect: Fundamentals and Implications for Physics and 25 Chemistry (eds Köppel, H., Yarkony, D. R. & Barentzen, H.) 489‒515 (Springer, Berlin, Heidelberg, 2009)

    work page 2009

  49. [49]

    Chancey, C. C. & OʼBrien, M. C. M. The Jahn-Teller Effect in C60 and Other Icosahedral Complexes. (Princeton University Press, 1997)

    work page 1997

  50. [50]

    & Arčon, D

    Potočnik, A., Manini, N., Komelj, M., Tosatti, E. & Arčon, D. Orthorhombic fulleride (CH3NH2)K3C60 c l o s e t o M o t t - H u b b a r d i n s t a b i l i t y : A b i n i t i o s t u d y . Phys. Rev. B 86, 085109 (2012)

    work page 2012

  51. [51]

    & Martin, R

    Koch, E., Gunnarsson, O. & Martin, R. M. 1999. Screening, C oulomb pseudopotential, and superconductivity in alkali-doped fullerenes. Phys. Rev. Lett. 83, 620‒623 (1999)

    work page 1999

  52. [52]

    Isidori, A. et al. C h a r g e D i s p r o p o r t i o n a t i o n , M i x e d V a l e n c e , a n d J a n u s E f f e c t i n Multiorbital Systems: A Tale of Two Insulators. Phys. Rev. Lett. 122, 186401 (2019)

    work page 2019

  53. [53]

    Huq, A. et al. P O W G E N : r e b u i l d o f a t h i r d - g e n e r a t i o n p o w d e r d i f f r a c t o m e t e r a t t h e Spallation Neutron Source. J Appl Cryst 52, 1189‒1201 (2019)

    work page 2019

  54. [54]

    Coelho, A. A. TOPAS and TOPAS-Academic: an optimization pro gram integrating computer algebra and crystallographic objects written in C++. J Appl Cryst 51, 210‒218 (2018)

    work page 2018

  55. [55]

    Pawley, G. S. Unit-cell refine ment from powder diffraction scans. J Appl Cryst 14, 357‒ 361 (1981). 26

    work page 1981

  56. [56]

    B., Jorgensen, J

    Von Dreele, R. B., Jorgensen, J. D. & Windsor, C. G. Rietve ld refinement with spallation neutron powder diffraction data. J Appl Cryst 15, 581‒589 (1982)

    work page 1982

  57. [57]

    Rietveld, H. M. A profile refinement method for nuclear and magnetic structures. J Appl Cryst 2, 65‒71 (1969)

    work page 1969

  58. [58]

    Yamaoka, H. et al. Electronic structure of YbGa 1.15Si0.85 a n d Y b G axGe2-x probed by r e s o n a n t x - r a y e m i s s i o n a n d p h o t o e l e c t r o n s p e c t r o s c o p i e s . Phys. Rev. B 83, 104525 (2011)

    work page 2011

  59. [59]

    Solid-state chemical-shift referencing with adamantane

    Hoffman, R. Solid-state chemical-shift referencing with adamantane. J. Magn. Reson. 340, 107231 (2022)

    work page 2022

  60. [60]

    Potočnik, A. et al. Anomalous local spin susceptibilities in noncentrosymmetric La 2C3 superconductor. Phys. Rev. B 90, 104507 (2014)

    work page 2014

  61. [61]

    Clark, S. J. et al. First principles methods using CASTEP. Z. fur Krist. - Cryst. Mater. 220, 567‒570 (2005)

    work page 2005

  62. [62]

    P., Burke, K

    Perdew, J. P., Burke, K. & Ernzerhof, M. Generalized Gradie nt Approximation Made Simple. Phys. Rev. Lett. 77, 3865‒3868 (1996)

    work page 1996

  63. [63]

    I., Aryasetiawan , F

    Anisimov, V. I., Aryasetiawan , F. & Lichtenstein, A. I. First-principles calculations of the electronic structure and spectra of strongly correlated systems : the LDA+ U method. J. Phys.: Condens. Matter 9, 767 (1997). 27

    work page 1997

  64. [64]

    Larson, P., Lambrecht, W. R. L., Chantis, A. & van Schilfga arde, M. Electronic structure of rare-earth nitrides using the LSDA+U approach: Importance of allowing 4f orbitals to break the cubic crystal symmetry. Phys. Rev. B 75, 045114 (2007)

    work page 2007

  65. [65]

    Monkhorst, H. J. & Pack, J. D. Special points for Brillouin -zone integrations. Phys. Rev. B 13, 5188‒5192 (1976)

    work page 1976

  66. [66]

    Bonhomme, C. et al. First-Principles Calculation of NMR Parameters Using the Gauge Including Projector Augmented Wave Method: A Chemistʼs Point of View. Chem. Rev. 112, 5733‒5779 (2012)

    work page 2012

  67. [67]

    C60 LUMO (t1u)

    Nicholls, R. J., Morris, A. J ., Pickard, C. J. & Yates, J. R. OptaDOS - a new tool for EELS calculations. J. Phys.: Conf. Ser. 371, 012062 (2012). Acknowledgements We thank SPring-8 for access to synchrotron X-ray facilities (Proposals no. 2021A1587, 2021A4254, 2022B4252, and 2023B2101). Neutron diffraction measurements were performed on the POWGEN diffr...

    work page 2012