PHYSICAL REVIEW B 105, L121107 (2022)

Letter

Visualizing the out-of-plane electronic dispersions in an intercalated transition metal dichalcogenide

Xian P. Yang ,1,* Harrison LaBollita ,2 Zi-Jia Cheng ,1 Hari Bhandari,3 Tyler A. Cochran,1 Jia-Xin Yin,1
Md. Shafayat Hossain,1 Ilya Belopolski,1 Qi Zhang,1 Yuxiao Jiang,1 Nana Shumiya,1 Daniel Multer,1
Maksim Liskevich ,1 Dmitry A. Usanov,4 Yanliu Dang,5,6 Vladimir N. Strocov,4 Albert V. Davydov ,5
Nirmal J. Ghimire,3 Antia S. Botana,2 and M. Zahid Hasan1,7,†
1
Laboratory for Topological Quantum Matter and Advanced Spectroscopy (B7), Department of Physics,
Princeton University, Princeton, New Jersey 08544, USA
2
Department of Physics, Arizona State University, Tempe, Arizona 85281, USA
3
Department of Physics and Astronomy, and Quantum Science and Engineering Center, George Mason University,
Fairfax, Virginia 22030, USA
4
Swiss Light Source, Paul Scherrer Institute, Villigen 5232, Switzerland
5
Materials Science and Engineering Division, National Institute of Standards and Technology (NIST), Gaithersburg, Maryland 20899, USA
6
Department of Electrical and Computer Engineering, Purdue University, West Lafayette, Indiana 47907, USA
7
Princeton Institute for Science and Technology of Materials, Princeton University, Princeton, New Jersey 08544, USA
and Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA

(Received 15 December 2021; revised 24 February 2022; accepted 1 March 2022; published 14 March 2022)

Layered transition metal dichalcogenides have a rich phase diagram and they feature two-dimensionality in
numerous physical properties. Co1/3 NbS2 is one of the newest members of this family where Co atoms are
intercalated into the van der Waals gaps between NbS2 layers. We study the three-dimensional electronic band
structure of Co1/3 NbS2 using both surface and bulk sensitive angle-resolved photoemission spectroscopy. We
show that the electronic bands do not fit into the rigid band shift picture after the Co intercalation. Instead,
Co1/3 NbS2 displays a different orbital character near the Fermi level compared to the pristine NbS2 compound
and has a clear band dispersion in the kz direction despite its layered structure. Our photoemission study
demonstrates the out-of-plane electronic correlations introduced by the Co intercalation, thus offering a different
perspective on this compound. Finally, we propose how Fermi level tuning could lead to exotic phases such as
spin density wave instability.

DOI: 10.1103/PhysRevB.105.L121107

Transition metal dichalcogenides (TMDs) are a family nar orderings are also known to give rise to AHE [11–14].
of interesting materials hosting exotic properties including Recently, AHE has been proposed in some collinear antifer-
superconductivity, charge density waves (CDW), Mott insu- romagnets as well, mediated by their special arrangement of
lating phases, and nontrivial topology [1–4]. Moreover, these the magnetic atoms within the crystals [15–17]. Otherwise, a
layered materials feature various stacking patterns [5] such collinear antiferromagnet is not expected to display AHE.
as 2H and 3R. Many of them are also mechanically exfoli- The collinear antiferromagnetic structure of Co1/3 NbS2
able, enabling the realization of twistronics [6]. A well-known [18] does not support either of the above two criteria for
member in this family is 2H-NbS2 , a superconductor with a AHE. However, the electronic band structure calculated in the
critical temperature around 6 K [7]. paramagnetic state shows the presence of topological bands
Given the fact that these TMDs are layered materials, vari- close to the Fermi energy and thus it was proposed that either
ous types of atoms can be intercalated into the van der Waals a more complex magnetic structure inaccessible to the diffrac-
gaps. Therefore, intercalated TMDs form a new, large class of tion experiment in the 1980s or an interplay between the
materials with novel physical properties. For example, super- magnetic ordering and the electronic band structure accounts
conducting 2H-NbS2 can be intercalated by Fe and Co atoms for the large AHE [9]. While the apparent inconsistency with
to show an antiferromagnetic (AFM) order accompanied by respect to the magnetic structure calls for further studies on
a suppression of superconductivity [8]. Recently, a transport the magnetic ground state in this material, photoemission can
study [9] reported a large anomalous Hall effect (AHE) below visualize the band structure, thus serving as a direct way to
Néel temperature (TN ), which cannot be explained by the
understand the exotic AHE in Co1/3 NbS2 via studying its
presence of a small ferromagnetic moment. AHE has been
electronic structure. Moreover, a transport study on exfoliated
well known in ferromagnetic materials with a net magnetic
Co1/3 NbS2 crystals shows 60% AHE quantization per layer
moment and strong spin-orbit coupling (SOC) [10]. Complex
antiferromagnetic textures such as noncollinear and noncopla- [19]. A natural next step is to seek for a quantized AHE in an
AFM. Nontrivial bands could help to materialize such a goal.
Motivated by these exciting results, we conduct angle-
*
[email protected] resolved photoemission spectroscopy (ARPES) measure-
†
[email protected] ments on single crystals of Co1/3 NbS2 to understand its band

2469-9950/2022/105(12)/L121107(6) L121107-1 ©2022 American Physical Society

XIAN P. YANG et al. PHYSICAL REVIEW B 105, L121107 (2022)

structure. We compare Co1/3 NbS2 bands with that of the

pristine compound (2H-NbS2 ) to emphasize that the Co inter-
calation does not fit into the rigid band shift picture [8,20,21].
We argue that a crossing from two linear bands is not shown
in NbS2 , and this feature is a consequence of the Co interca-
lation. Moreover, polarization dependent ARPES data reveal
a different nature of the d orbitals near the Fermi level. Via
bulk sensitive soft x-ray ARPES, we then demonstrate that the
bands after Co intercalation show a clear dispersion along the
kz direction despite the large c lattice constant value. There-
fore, Co atoms increase the electronic hybridization between
the magnetic Co atoms and metallic NbS2 layers, thus giving
rise to a strong band dispersion in the out-of-plane direc- FIG. 1. Sample characterization and Fermi surface spectrum of
tion. Finally, we compare surface and bulk sensitive ARPES Co1/3 NbS2 . (a) Side view (left) and top view (middle) of the crystal
to demonstrate how the surface environment could induce a structure of Co1/3 NbS2 . Right: Bulk and surface Brillouin zones of
band splitting not observed in the bulk. Our ARPES study, Co1/3 NbS2 . High-symmetry points are marked. (b) Photoemission
thus, provides a unique perspective on intercalated TMD com- core level spectrum confirming the high quality of Co1/3 NbS2 single
pounds that could lead to exotic phases such as spin density crystals. Co and Nb core levels can be identified. (c) ARPES Fermi
surface map on the (001) plane. The red hexagon represents the first
wave (SDW).
Brillouin zone of Co1/3 NbS2 determined from experimental data.
Co1/3 NbS2 samples were grown by chemical vapor trans-
Black dotted lines represent the first Brillouin zone of NbS2 .
port as described elsewhere [9]. High-quality, hexagonal flat
single crystals were used for our measurements. Ultraviolet
ARPES experiments were carried out at the Bloch beamline in surface and bulk Brillouin zones of Co1/3 NbS2 are also shown
the MAX IV and the I05 beamline of Diamond Light Source. in Fig. 1(a) with high-symmetry points marked. Notably, the
The energy and angle resolution were better than 20 meV observed hexagonal symmetry from ARPES data does not
and 0.2°, respectively. Soft x-ray ARPES was performed at agree with the expected rectangular surface Brillouin zone
the ADRESS beamline at Switzerland Light Source (SLS) from a collinear AFM state [24,25]. Therefore, we see no
with 66 (71) meV energy resolution at the photon energy of signature of the electronic reconstruction in the AFM state.
370 (413) eV. The sample temperature was kept under 20 K One possibility is the Co electrons within the first several unit
below the transition temperature. Samples were cleaved in situ cells on the surface have an itinerant nature instead of being
under a pressure lower than 5 × 10–11 Torr, producing shiny localized. Since ARPES can only probe the first several unit
surfaces. cells, no effect of magnetism can be measured.
Electronic structure calculations of bulk Co1/3 NbS2 were To further understand the electronic properties of
carried out with a density-functional theory (DFT) framework Co1/3 NbS2 , we calculated its bulk electronic band struc-
using the all-electron, full potential code WIEN2K [22] based ture with and without SOC along high-symmetry directions
on the augmented plane wave plus local orbital (APW + lo) [Figs. 2(a) and 2(b)]. Interestingly, there are several Dirac-like
basis set. The Perdew-Burke-Ernzerhof (PBE) version of the crossings near the Fermi level without SOC, as highlighted
generalized gradient approximation (GGA) [23] was chosen by the red circles in Fig. 2(a). Moreover, we can also see
as the exchange correlation functional. A very dense k mesh
of 22 × 22 × 9 was used for integration in the Brillouin zone
(BZ). A RMT Kmax of 7.0 was used for all calculations. For the
crystal structure, we used the experimentally derived crystal
data obtained from single crystal x-ray diffraction (XRD) ex-
periments [9]. Muffin tin radii were 2.47 a.u. for Nb, 2.36 a.u.
for Co, and 2.09 a.u. for S. All electronic structure calculations
were performed in the nonmagnetic state within DFT, which
has been previously shown to appropriately describe the elec-
tronic structure of Co1/3 NbS2 [9].
Co1/3 NbS2 crystal has the hexagonal chiral space group
structure P63 22. Co atoms are sandwiched between two layers
of the parent compound 2H-NbS2 [Fig. 1(a)]. A photoe-
mission core level spectrum demonstrates the peaks from p
orbitals of Co and Nb atoms, confirming the high quality of
the crystals [Fig. 1(b)]. Moreover, the core level spectroscopy
was performed on the same surface for ARPES measurement, FIG. 2. Bulk band structure of Co1/3 NbS2 . (a), (b). Theoretical
thus proving the existence of Co atoms after cleaving. We first calculations of bulk electronic band structure in Co1/3 NbS2 along
examine Co1/3 NbS2 samples by obtaining the Fermi surface the high-symmetry directions without (a) and with (b) spin-orbit
map on the (001) plane with surface sensitive incident photon coupling. (c), (d). ARPES valence band dispersion along -M and
energy of 81 eV [Fig. 1(c)]. The red hexagon indicates the -K directions, respectively. DFT calculations are overlaid on top of
surface Brillouin zone determined from our experiment. The the data.

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dispersive bands along the -A direction, despite the layered

structure of Co1/3 NbS2 with long lattice length in c. When
SOC is included, all the band crossings near the Fermi level
are gapped out. However, due to the chiral crystal structure of
this material, the screw axis along -A in Co1/3 NbS2 protects
the doubly degenerate crossing at the high-symmetry point 
[26,27], as indicated by the red circles in Fig. 2(b).
Having established the band structure in Co1/3 NbS2 , we
show the ARPES valence band dispersions along high-
symmetry directions in Figs. 2(c) and 2(d). Calculated band
structures with SOC are overlaid on the data. Overall, ex-
perimental data show good agreement with calculations. The
highly dispersive band [black arrows in Figs. 2(c) and 2(d)]
crossing the Fermi level in both directions are well captured
by calculations. Specifically, ARPES data show the SOC
gapped crossing around 200 meV below the Fermi level [black
circle in Fig. 2(b)]. Moreover, the hole pocket (green arrow)
at  is also observed by ARPES.
Since intuitively Co1/3 NbS2 can be treated as the pristine
NbS2 doped by the intercalated Co atoms, we compare our ex-
perimentally measured Co1/3 NbS2 band structure with that of FIG. 3. Polarization dependent ARPES data with distinct d or-
2H-NbS2 [28]. Although early studies proposed that interca- bital characters. (a), (b) Fermi surface maps in the kx − ky plane
lation into layers of TMDs would just shift the Fermi level of measured with LH and LV polarized lights. (c), (d) ARPES valence
band dispersion cuts along -M measured with LH and LV polarized
the bulk band structure (the so called rigid band shift picture)
lights. Red and blue (black) arrows indicate bands with out-of-plane
[8,20,21], a recent photoemission study on a sister compound
(in-plane) Co orbitals.
suggested that this theory is not valid [29]. Similarly, while
both Co1/3 NbS2 and NbS2 have pockets around the center
and corners of the BZ corresponding to NbS2 (Fig. 1(c) and
Figs. SI1(b) and SI1(d) in the Supplemental Material [30]), also been seen from the valence band dispersion along the
a rigid band shift picture cannot account for the new pockets -M direction [Figs. 3(c) and 3(d)]. Therefore, bands near M
at the corners of the red hexagon in Fig. 1(c). Furthermore, () have an even (odd) orbital nature. Specifically, the bands
below the Fermi level, there is no linear crossing between a marked by red and blue arrows in Fig. 3(c) and Fig. SI4(d)
hole and an electron band in NbS2 (Fig. SI1(f) [30]), while [30] are enhanced by LH polarization, so they display an out-
in the Co intercalated compound, both DFT [black circle in of-plane Co dz2 orbital. At the same time, the band indicated
Fig. 2(b)] and ARPES demonstrate the crossings [Figs. 2(c) by the black arrow in Fig. 3(d) and Fig. SI3(b) [30] is en-
and 2(d)] along high-symmetry directions. This crossing can hanced by LV polarization, thus having an in-plane Co dx2 −y2
be further confirmed by extracting peaks from the correspond- orbital. Interestingly, this is opposite to the pristine compound
ing momentum distribution curves (MDCs) of Figs. 2(c) and and Cr 1/3 NbS2 [29], given the experimental geometry is the
2(d) in Fig. SI2 [30]. It is apparent that only a rigid band same for these measurements. Instead of the out-of-plane
shift cannot produce such crossings in Co1/3 NbS2 . Therefore, character near  in NbS2 and with Cr intercalation, we find
Co intercalation induces a band structure change in a more in-plane orbitals at the center in Co1/3 NbS2 . As a result, it
complex way. is possible that Co atoms alter the interactions between two
In addition, polarization dependent ARPES data reveal the NbS2 layers after the intercalation.
nature of Co bands near the Fermi level. In our experimental It is then important to probe the band dispersion in the c
geometry, LH and LV lights mean that the photon polarization axis direction. Transport study shows that Co atoms serve as
is parallel and perpendicular to the scattering plane, respec- the conduction links between NbS2 layers and lead to a much
tively, where the scattering plane is normal to the sample lower resistivity along the c axis compared to the pristine
surface and lies in the mirror plane of the sample. The ana- NbS2 compound [33]. Moreover, our DFT calculations reveal
lyzer slit direction is also along the mirror plane of the sample. dispersive bands along the out-of-plane direction [Fig. 2(a)].
We focus on the d orbitals of Co and Nb, because the polar- Our data indeed support a stronger dispersion along the c
ization dependence reveals the corresponding d orbital nature direction, indicating that the quasi-two-dimensional nature of
based on the dipole matrix element effect [31,32]. Specifi- NbS2 band structure is changed. The bulk sensitive ARPES
cally, in our experimental geometry, LH (LV) light is sensitive results further exclude the possibility that the unique feature
to the initial state with even (odd) parity regarding the mirror (not observed in NbS2 ) is from the Co atoms on the cleaved
plane. We measured the Fermi surface maps using both LH surface. We first use soft x-ray incident light to acquire a pho-
and LV polarized lights when the analyzer slit is aligned along ton energy dependence of the - ¯ K̄ valence band cut to study
the -M direction [Figs. 3(a) and 3(b)]. Under the LH light, the electronic band structure at various kz values [Fig. 4(a)].
features near the boundary of the Brillouin zone are enhanced Clear periodic patterns are observed so that we can determine
compared to the LV light. As a comparison, the bands near the positions of high-symmetry points ( and A), as marked
the  point are of higher intensity with LV light. This can by the red and black lines in Fig. 4(a).

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FIG. 4. Strong out-of-plane dispersion after Co intercalation. (a) Constant energy map in the ky − kz plane at the binding energy of 2.5 eV.
High-symmetry energies are marked by the red and black lines, as periodic patterns along kz can be resolved. (b), (c) Fermi surface maps in the
kx − ky plane with incident photon energy of 413 and 370 eV corresponding to the red and black lines in (a), respectively. Dotted red triangles
are guides for the eyes. (d), (e) ARPES valence band dispersion along -M with bulk and surface sensitivity, respectively.

Since we already determine the positions of the  and be seen from the Fermi surface map [Fig. 1(c)], which shows
A points from photon energy dependence, we can plot the two circles around ¯ in the second Brillouin zone. On the
Fermi surface maps corresponding to the two high-symmetry other hand, only one circle is shown at the same momentum
points, as shown in Figs. 4(b) and 4(c). The pockets at the position from soft x-ray data [Figs. 4(b) and 4(c)]. Such a
corners are changed with different kz positions. While pockets difference between VUV and soft x-ray ARPES indicates the
at K̄ are connected at the M̄ point in Fig. 4(b), they are band structure on the surface is slightly different from that in
disconnected in Fig. 4(c), suggesting a strong kz variation the bulk, possibly due to distinct environments at the surface
consistent with Fig. 4(a). The pocket around ¯ is also more or the relaxation of the cleaved surface. We also confirm that
obvious in Fig. 4(b). Therefore, we observe a clear evolution the nonobservation of the splitting in soft x-ray ARPES is not
of band structure in the -A direction despite the layered due to its lower momentum resolution (Fig. SI6 [30]).
crystal structure of Co1/3 NbS2 . We also note that, even with In conclusion, using a combination of ARPES and ab initio
surface sensitive VUV ARPES, Co1/3 NbS2 already demon- calculations, we map the band structure in Co1/3 NbS2 . We
strates a clear three-dimensional dispersion in the out-of-plane demonstrate a clear kz dispersion and show that Co interca-
direction compared to NbS2 at the Fermi level (Fig. SI5 lation does not simply fit into the rigid band shift picture.
[30]). Thus, the three-dimensional dispersion of the electronic Our work clearly points out how Co intercalation increases
bands in NbS2 is weak enough that the kz broadening in interactions in the out-of-plane direction by altering the quasi-
VUV completely quenches the ARPES dispersions, while in two-dimensional electronic bands in the pristine NbS2 to
Co1/3 NbS2 the bulk bands are much more pronounced so that hosting a three-dimensional nature after intercalation. Finally,
the kz broadening cannot smear them. Therefore, the Co atoms a comparison between low and high photon energies suggests
greatly increase the interactions along the kz direction. the surface environment is different from the bulk, thus in-
As we performed both surface and bulk sensitive ARPES ducing a pair of split bands on the surface. Given the layered
on the -M-K plane [Figs. 1(c) and 4(b)], it is natural to structure of this compound, and the large AHE value per
compare the band structure along the same high-symmetry di- layer in the exfoliated samples [19], it is necessary to perform
rection. We repeat the same surface sensitive valence band cut nano-ARPES on the exfoliated crystals in the future to under-
from Fig. 2(c) in Fig. 4(d), yet with photon energy in the soft stand how bands would change in the two-dimensional limit.
x-ray range. Thanks to the enhanced probe depth and sharp kz Moreover, as suggested by a recent work [35], it is possible
definition [34], the soft x-ray incident light increases the bulk to realize a tunable AHE system in Co1/3 NbS2 with various
sensitivity of the ARPES experiment and thus should reveal doping. Based on our ARPES and theoretical calculations, the
the intrinsic electronic structure of bulk Co1/3 NbS2 . The cor- Fermi surface consists of a hole pocket at  and an electron
responding valence band dispersion along -M [Fig. 4(d)] is pocket at K in Co1/3 NbS2 . Furthermore, the size of the hole
similar to the surface sensitive result [Fig. 4(e)], with several pocket is slightly larger than that of the pocket at the corner.
linear bands crossing the Fermi level indicated by the red and This resembles the doped Fe-based superconductors, which
black arrows in Fig. 4(d). However, the linear band marked have a near-perfect nesting between hole and electron pockets
with the black arrow is split into two lines in Fig. 4(e). In fact, at the center and the corner with almost the same size [36].
only the inner branch is captured by our bulk band calculations SDW instability is proposed to arise from this nesting. Here
[Fig. 2(c)]. Therefore, DFT results agree with bulk sensitive in Co1/3 NbS2 , if the Fermi level is increased by doping, the
photoemission results, whereas VUV data demonstrate a band size of the two pockets will eventually become the same, thus
splitting, especially in the second Brillouin zone. This can also making it possible to realize SDW instability in this system,

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which would largely enrich the phase diagram of intercalated i05. We acknowledge the Paul Scherrer Institut, Villigen,
TMDs. Furthermore, there are several linear crossings [red Switzerland for provision of synchrotron radiation beam time
circles in Fig. 2(a)] near the Fermi level that are gapped by at the ADRESS beam line of the Swiss Light Source [40,41].
SOC. A large Berry curvature could form due to these SOC We thank C. Cacho and T. Kim for support at beamline
induced gaps like some kagome compounds [37,38]. As a i05 of Diamond Light Source. The authors also thank B.
result, they might be the source of the AHE in this compound. Thiagarajan, C. Polley, H. Fedderwitz, and J. Adell for beam
After submission of this work, we found a similar photoe- time support at Bloch. T.A.C. acknowledges the support of the
mission work [39] that focuses on how Co intercalation does National Science Foundation Graduate Research Fellowship
not fit into the rigid band shift picture from the pristine com- Program (Grant No. DGE-1656466). I.B. acknowledges the
pound. However, here we extend this point by demonstrating generous support of the Special Postdoctoral Researchers
a quasi-two-dimensional to three-dimensional band evolution Program, RIKEN during the late stages of this work. M.Z.H.
induced by Co intercalation. acknowledges support from Lawrence Berkeley National
Laboratory and the Miller Institute of Basic Research in
Work at Princeton University and Princeton-led Science at the University of California, Berkeley in the form
synchrotron-based ARPES measurements are supported of a Visiting Miller Professorship.
by the United States Department of Energy (U.S. DOE) X.P.Y., H.L., Z.-J.C.,H.B., and T.A.C. contributed equally
under the Basic Energy Sciences program (Grant No. to this work.
DOE/BES DE-FG-02-05ER46200). Crystal growth and Disclaimer: Certain commercial equipment, instruments,
properties characterization work at George Mason University or materials are identified in this paper in order to specify
is supported by the U.S. Department of Energy, Office of the experimental procedure adequately. Such identification
Science, Basic Energy Sciences, Materials Science and is not intended to imply recommendation or endorsement
Engineering Division. Theoretical calculations are supported by the National Institute of Standards and Technology
by NSF Grant No. DMR 1904716. The authors thank the nor is it intended to imply that the materials or equip-
MAX IV Laboratory for access to the Bloch Beamline. We ment identified are necessarily the best available for the
acknowledge Diamond Light Source for time on beamline purpose.

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