Article
The present work was financially supported by JSPS
KAKENHI (Grant Nos. 19H01825, 20J10847, 21K03432).
The authors thank the Supercomputer Center, the Institute for
Solid State Physics, the University of Tokyo (Project No.
2023-Ba-0031) for the use of the facilities, and Center for
Computational Materials Science, Institute for Materials
Research, Tohoku University for the use of MASAMUNEIMR (Project No. 2212SC0005).
(1) Geim, A. K.; Novoselov, K. S. The rise of graphene. Nat. Mater.
2007, 6, 183−191.
(2) Castro Neto, A. H.; Guinea, F.; Peres, N. M. R.; Novoselov, K.
S.; Geim, A. K. The electronic properties of graphene. Rev. Mod. Phys.
2009, 81, 109−162.
(3) Burch, K. S.; Mandrus, D.; Park, J.-G. Magnetism in twodimensional van der Waals materials. Nature 2018, 563, 47−52.
(4) Gong, C.; Zhang, X. Two-dimensional magnetic crystals and
emergent heterostructure devices. Science 2019, 363, No. 706.
(5) Li, H.; Ruan, S.; Zeng, Y.-J. Intrinsic van der Waals magnetic
materials from bulk to the 2D limit: new frontiers of spintronics. Adv.
Mater. 2019, 31, No. 1900065.
(6) Wang, M. C.; Huang, C. C.; Cheung, C. H.; Chen, C. Y.; Tan, S.
G.; Huang, T. W.; Zhao, Y.; Zhao, Y.; Wu, G.; Feng, Y. P.; et al.
Prospects and opportunities of 2D van der Waals magnetic systems.
Ann. Phys. 2020, 532, No. 1900452.
(7) Cortie, D. L.; Causer, G. L.; Rule, K. C.; Fritzsche, H.;
Kreuzpaintner, W.; Klose, F. Two-dimensional magnets: forgotten
history and recent progress towards spintronic applications. Adv.
Funct. Mater. 2020, 30, No. 1901414.
14904
https://doi.org/10.1021/acs.jpcc.3c02188
J. Phys. Chem. C 2023, 127, 14898−14905
The Journal of Physical Chemistry C
pubs.acs.org/JPCC
(28) Feng, Y.; Wu, X.; Han, J.; Gao, G. Robust half-metallicities and
perfect spin transport properties in 2D transition metal dichlorides. J.
Mater. Chem. C 2018, 6, 4087−4094.
(29) Kovaleva, E. A.; Melchakova, I.; Mikhaleva, N. S.; Tomilin, F.
N.; Ovchinnikov, S. G.; Baek, W.; Pomogaev, V. A.; Avramov, P.;
Kuzubov, A. A. The role of strong electron correlations in
determination of band structure and charge distribution of transition
metal dihalide monolayers. J. Phys. Chem. Solids 2019, 134, 324−332.
(30) Botana, A. S.; Norman, M. R. Electronic structure and
magnetism of transition metal dihalides: Bulk to monolayer. Phys. Rev.
Mater. 2019, 3, No. 044001.
(31) Lu, D.; Liu, L.; Ma, Y.; Yang, K.; Wu, H. A unique electronic
state in a ferromagnetic semiconductor FeCl2 monolayer. J. Mater.
Chem. C 2022, 10, 8009−8014.
(32) Yao, Q.; Li, J.; Liu, Q. Fragile symmetry-protected half
metallicity in two-dimensional van der Waals magnets: A case study of
monolayer FeCl2. Phys. Rev. B 2021, 104, No. 035108.
(33) Nagao, T.; Sadowski, J. T.; Saito, M.; Yaginuma, S.; Fujikawa,
Y.; Kogure, T.; Ohno, T.; Hasegawa, Y.; Hasegawa, S.; Sakurai, T.
Nanofilm allotrope and phase transformation of ultrathin Bi film on
Si(111)-7×7. Phys. Rev. Lett. 2004, 93, No. 105501.
(34) Yaginuma, S.; Nagao, T.; Sadowski, J. T.; Pucci, A.; Fujikawa,
Y.; Sakurai, T. Surface pre-melting and surface flattening of Bi
nanofilms on Si(1 1 1)-7 × 7. Surf. Sci. 2003, 547, L877−L881.
(35) Blöchl, P. E. Projector augmented-wave method. Phys. Rev. B
1994, 50, No. 17953.
(36) Kresse, G.; Joubert, D. From ultrasoft pseudopotentials to the
projector augmented-wave method. Phys. Rev. B 1999, 59, No. 1758.
(37) Kresse, G.; Hafner, J. Ab initio molecular dynamics for liquid
metals. Phys. Rev. B 1993, 47, No. 558(R).
(38) Kresse, G.; Furthmüller, J. Efficient iterative schemes for ab
initio total-energy calculations using a plane-wave basis set. Phys. Rev.
B 1996, 54, No. 11169.
(39) Kresse, G.; Furthmüller, J. Efficiency of ab-initio total energy
calculations for metals and semiconductors using a plane-wave basis
set. Comput. Mater. Sci. 1996, 6, 15−50.
(40) Klimeš, J.; Bowler, D. R.; Michaelides, A. Van der Waals density
functionals applied to solids. Phys. Rev. B 2011, 83, No. 195131.
(41) Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized gradient
approximation made simple. Phys. Rev. Lett. 1996, 77, No. 3865.
(42) Haberecht, J.; Borrmann, H.; Kniep, R. Refinement of the
crystal structure of iron dibromide, FeBr2. Z. Kristallogr. - New Cryst.
Struct. 2001, 216, 510.
(43) Momma, K.; Izumi, F. VESTA 3 for three-dimensional
visualization of crystal, volumetric and morphology data. J. Appl.
Crystallogr. 2011, 44, 1272−1276.
(44) Barbieri, A.; Hove, M. A. V. Symmetrized Automated Tensor
Leed (SATLEED) package available from M. A. Van Hove.
(45) Pendry, J. B. Reliability factors for LEED calculations. J. Phys.
C: Solid State Phys. 1980, 13, 937−944.
(46) Yeh, J. J.; Lindau, I. Atomic subshell photoionization cross
sections and asymmetry parameters: 1 ≤ Z ≤ 103. At. Data Nucl. Data
Tables 1985, 32, 1−155.
(47) Rusz, J.; Sargolzaei, M. Spin and orbital magnetism of FeBr2: a
density functional theory study. J. Phys.: Condens. Matter 2008, 20,
No. 025217.
(48) Kundu, A. K.; Liu, Y.; Petrovic, C.; Valla, T. Valence band
electronic structure of the van der Waals ferromagnetic insulators: VI3
and CrI3. Sci. Rep. 2020, 10, No. 15602.
(49) De Vita, A.; Nguyen, T. T. P.; Sant, R.; Pierantozzi, G. M.;
Amoroso, D.; Bigi, C.; Polewczyk, V.; Vinai, G.; Nguyen, L. T.; Kong,
T.; et al. Influence of orbital character on the ground state electronic
properties in the van der Waals transition metal iodides VI3 and CrI3.
Nano Lett. 2022, 22, 7034−7041.
(50) Jiang, W.; Yang, Z.; Li, Y.; Wang, G.; Jing, Q.; Guan, D.; Ma, J.;
Zhang, W.; Qian, D. Spin-split valence bands of the ferromagnetic
insulator Cr2Ge2Te6 studied by angle-resolved photoemission spectroscopy. J. Appl. Phys. 2020, 127, No. 023901.
Article
(51) Koroteev, Y. M.; Bihlmayer, G.; Gayone, J. E.; Chulkov, E. V.;
Blügel, S.; Echenique, P. M.; Hofmann, P. Strong spin-orbit splitting
on Bi surfaces. Phys. Rev. Lett. 2004, 93, No. 046403.
Recommended by ACS
Imaging Nucleation and Propagation of Pinned Domains in
Few-Layer Fe5–x GeTe2
Michael Högen, Mete Atatüre, et al.
AUGUST 29, 2023
ACS NANO
READ
Room-Temperature and Tunable Tunneling
Magnetoresistance in Fe3GaTe2-Based 2D van der Waals
Heterojunctions
Wen Jin, Haixin Chang, et al.
JULY 19, 2023
ACS APPLIED MATERIALS & INTERFACES
READ
Layered van der Waals Chalcogenides FeAl2Se4, MnAl2S4,
and MnAl2Se4: Atomically Thin Triangular Arrangement of
Transition-Metal Atoms
Valeriy Yu. Verchenko, Andrei V. Shevelkov, et al.
MAY 02, 2023
INORGANIC CHEMISTRY
READ
Visualizing the Effect of Oxidation on Magnetic Domain
Behavior of Nanoscale Fe3GeTe2 for Applications in
Spintronics
Yue Li, Charudatta Phatak, et al.
MARCH 10, 2023
ACS APPLIED NANO MATERIALS
READ
Get More Suggestions >
14905
https://doi.org/10.1021/acs.jpcc.3c02188
J. Phys. Chem. C 2023, 127, 14898−14905
...
論文の公開元へ
