The kagomé metals RbTi 3 Bi 5 and CsTi 3 Bi 5

Werhahn, Dominik; Ortiz, Brenden R.; Hay, Aurland K.; Wilson, Stephen D.; Seshadri, Ram; Johrendt, Dirk

doi:10.1515/znb-2022-0125

The kagomé metals RbTi ₃ Bi ₅ and CsTi ₃ Bi ₅

Journal Article · 06 October 2022 · Zeitschrift fur Naturforschung. B, A Journal of Chemical Sciences

DOI:https://doi.org/10.1515/znb-2022-0125· OSTI ID:2421536

Werhahn, Dominik ^[1]; Ortiz, Brenden R. ^[2]; Hay, Aurland K. ^[2]; Wilson, Stephen D. ^[2]; Seshadri, Ram ^[2]; Johrendt, Dirk ^[3]

Department Chemie , Ludwig-Maximilians-Universität München , Butenandtstraße 5–13 , 81377 München , Germany; OSTI
Materials Department, Materials Research Laboratory and California Nanosystems Institute , University of California Santa Barbara , Santa Barbara , CA 93106 , USA
Department Chemie , Ludwig-Maximilians-Universität München , Butenandtstraße 5–13 , 81377 München , Germany

Abstract

The kagomé metals RbTi₃Bi₅and CsTi₃Bi₅were synthesized both as polycrystalline powders by heating the elements in an argon atmosphere and as single crystals grown using a self-flux method. The compounds crystallize in the hexagonal crystal system isotypically to KV₃Sb₅(P6/mmm,Z = 1, CsTi₃Bi₅:a = 5.7873(1),c = 9.2062(1) Å; RbTi₃Bi₅:a = 5.773(1),c = 9.065(1) Å). The titanium atoms form a kagomé net with bismuth atoms in the hexagons as well as above and below the triangles. The alkali metal atoms are coordinated by 12 bismuth atoms and form AlB₂-like slabs between the kagomé layers. Magnetic susceptibility measurements with CsTi₃Bi₅and RbTi₃Bi₅single crystals reveal Pauli-paramagnetism and traces of superconductivity caused by CsBi₂/RbBi₂impurities. Magnetotransport measurements reveal conventional Fermi liquid behavior and quantum oscillations indicative of a single dominant orbit at low temperature. DFT calculations show the characteristic metallic kagomé band structure similar to that of CsV₃Sb₅with reduced band filling. A symmetry analysis of the band structure does not reveal an obvious and unique signature of a nontrivial topology.

Research Organization:: Univ. of California, Santa Barbara, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: SC0020305

OSTI ID:: 2421536

Journal Information:: Zeitschrift fur Naturforschung. B, A Journal of Chemical Sciences, Journal Name: Zeitschrift fur Naturforschung. B, A Journal of Chemical Sciences Journal Issue: 11-12 Vol. 77; ISSN 0932-0776

Publisher:: de Gruyter

Country of Publication:: United States

Language:: English

References (38)

AlB2-related intermetallic compounds – a comprehensive view based on group-subgroup relations Hoffmann, R. -D.; Pöttgen, Rainer Zeitschrift für Kristallographie - Crystalline Materials, Vol. 216, Issue 3 https://doi.org/10.1524/zkri.216.3.127.20327	journal	January 2001
Special points for Brillouin-zone integrations Monkhorst, Hendrik J.; Pack, James D. Physical Review B, Vol. 13, Issue 12, p. 5188-5192 https://doi.org/10.1103/PhysRevB.13.5188	journal	June 1976
Simple Chemical Rules for Predicting Band Structures of Kagome Materials Jovanovic, Milena; Schoop, Leslie M. Journal of the American Chemical Society, Vol. 144, Issue 24 https://doi.org/10.1021/jacs.2c04183	journal	June 2022
Kagome´- and triangular-lattice Heisenberg antiferromagnets: Ordering from quantum fluctuations and quantum-disordered ground states with unconfined bosonic spinons Sachdev, Subir Physical Review B, Vol. 45, Issue 21 https://doi.org/10.1103/PhysRevB.45.12377	journal	June 1992
Superconductivity in the Z 2 kagome metal KV 3 Sb 5 Ortiz, Brenden R.; Sarte, Paul M.; Kenney, Eric M. Physical Review Materials, Vol. 5, Issue 3 https://doi.org/10.1103/PhysRevMaterials.5.034801	journal	March 2021
Resonating valence bonds: A new kind of insulator? Anderson, P. W. Materials Research Bulletin, Vol. 8, Issue 2 https://doi.org/10.1016/0025-5408(73)90167-0	journal	February 1973
Competing electronic orders on kagome lattices at van Hove filling Wang, Wan-Sheng; Li, Zheng-Zhao; Xiang, Yuan-Yuan Physical Review B, Vol. 87, Issue 11 https://doi.org/10.1103/PhysRevB.87.115135	journal	March 2013
Strongly correlated fermions on a kagome lattice O’Brien, A.; Pollmann, F.; Fulde, P. Physical Review B, Vol. 81, Issue 23 https://doi.org/10.1103/PhysRevB.81.235115	journal	June 2010
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Pressure dependence of superconductivity in alkali-Bi compounds KBi₂ and RbBi₂ Li, Huan; Ikeda, Mitsuki; Suzuki, Ai Physical Chemistry Chemical Physics, Vol. 24, Issue 12 https://doi.org/10.1039/D2CP00679K	journal	January 2022
Quantum Magnetism in the Paratacamite Family: Towards an Ideal Kagomé Lattice Mendels, P.; Bert, F.; de Vries, M. A. Physical Review Letters, Vol. 98, Issue 7 https://doi.org/10.1103/PhysRevLett.98.077204	journal	February 2007
Cs V 3 Sb 5 : A Z 2 Topological Kagome Metal with a Superconducting Ground State Ortiz, Brenden R.; Teicher, Samuel M. L.; Hu, Yong Physical Review Letters, Vol. 125, Issue 24 https://doi.org/10.1103/PhysRevLett.125.247002	journal	December 2020
Spin-Liquid State in the S = 1 / 2 Hyperkagome Antiferromagnet Na 4 Ir 3 O 8 Okamoto, Yoshihiko; Nohara, Minoru; Aruga-Katori, Hiroko Physical Review Letters, Vol. 99, Issue 13 https://doi.org/10.1103/PhysRevLett.99.137207	journal	September 2007
Orbital Transitions and Frustrated Magnetism in the Kagome-Type Copper Mineral Volborthite Hiroi, Zenji; Ishikawa, Hajime; Yoshida, Hiroyuki Inorganic Chemistry, Vol. 58, Issue 18 https://doi.org/10.1021/acs.inorgchem.9b01165	journal	June 2019
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu Grimme, Stefan; Antony, Jens; Ehrlich, Stephan The Journal of Chemical Physics, Vol. 132, Issue 15 https://doi.org/10.1063/1.3382344	journal	April 2010
Kagomé networks of octahedrally coordinated metal atoms in minerals: Relating different mineral structures through octahedral tilting Grey, Ian E. Mineralogical Magazine, Vol. 84, Issue 5 https://doi.org/10.1180/mgm.2020.72	journal	September 2020
The Resonating Valence Bond State in La2CuO4 and Superconductivity Anderson, P. W. Science, Vol. 235, Issue 4793 https://doi.org/10.1126/science.235.4793.1196	journal	March 1987
Static Critical Behavior of the Spin-Freezing Transition in the Geometrically Frustrated Pyrochlore Antiferromagnet Y 2 Mo 2 O 7 Gingras, M. J. P.; Stager, C. V.; Raju, N. P. Physical Review Letters, Vol. 78, Issue 5 https://doi.org/10.1103/PhysRevLett.78.947	journal	February 1997
Unconventional chiral charge order in kagome superconductor KV3Sb5 Jiang, Yu-Xiao; Yin, Jia-Xin; Denner, M. Michael Nature Materials https://doi.org/10.1038/s41563-021-01034-y	journal	June 2021
Laves phases: a review of their functional and structural applications and an improved fundamental understanding of stability and properties Stein, Frank; Leineweber, Andreas Journal of Materials Science, Vol. 56, Issue 9 https://doi.org/10.1007/s10853-020-05509-2	journal	December 2020
New kagome prototype materials: discovery of KV 3 Sb 5 , RbV 3 Sb 5 , and CsV 3 Sb 5 Ortiz, Brenden R.; Gomes, Lídia C.; Morey, Jennifer R. Physical Review Materials, Vol. 3, Issue 9 https://doi.org/10.1103/PhysRevMaterials.3.094407	journal	September 2019
Survey of superconductive materials and critical evaluation of selected properties Roberts, B. W. Journal of Physical and Chemical Reference Data, Vol. 5, Issue 3 https://doi.org/10.1063/1.555540	journal	July 1976
Screening Promising CsV₃Sb₅-Like Kagome Materials from Systematic First-Principles Evaluation Jiang, Yutao; Yu, Ze; Wang, Yuxin Chinese Physics Letters, Vol. 39, Issue 4 https://doi.org/10.1088/0256-307X/39/4/047402	journal	April 2022
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Nature of the Spin-Liquid Ground State of the S = 1 / 2 Heisenberg Model on the Kagome Lattice Depenbrock, Stefan; McCulloch, Ian P.; Schollwöck, Ulrich Physical Review Letters, Vol. 109, Issue 6 https://doi.org/10.1103/PhysRevLett.109.067201	journal	August 2012
Spin Dynamics of the Spin- 1 / 2 Kagome Lattice Antiferromagnet ZnCu 3 ( OH ) 6 Cl 2 Helton, J. S.; Matan, K.; Shores, M. P. Physical Review Letters, Vol. 98, Issue 10 https://doi.org/10.1103/PhysRevLett.98.107204	journal	March 2007
A short history of SHELX Sheldrick, George M. Acta Crystallographica Section A Foundations of Crystallography, Vol. 64, Issue 1, p. 112-122 https://doi.org/10.1107/S0108767307043930	journal	December 2007
Quantum spin liquids Broholm, C.; Cava, R. J.; Kivelson, S. A. Science, Vol. 367, Issue 6475 https://doi.org/10.1126/science.aay0668	journal	January 2020
Fermi level tuning and double-dome superconductivity in the kagome metal CsV3Sb5−xSnx Oey, Yuzki M.; Ortiz, Brenden R.; Kaboudvand, Farnaz Physical Review Materials, Vol. 6, Issue 4 https://doi.org/10.1103/PhysRevMaterials.6.L041801	journal	April 2022
Topological insulator on the kagome lattice Guo, H. -M.; Franz, M. Physical Review B, Vol. 80, Issue 11 https://doi.org/10.1103/PhysRevB.80.113102	journal	September 2009
Spin-Liquid Ground State of the S = 1/2 Kagome Heisenberg Antiferromagnet Yan, S.; Huse, D. A.; White, S. R. Science, Vol. 332, Issue 6034 https://doi.org/10.1126/science.1201080	journal	April 2011
Fermi Surface Mapping and the Nature of Charge-Density-Wave Order in the Kagome Superconductor CsV 3 Sb 5 Ortiz, Brenden R.; Teicher, Samuel M. L.; Kautzsch, Linus Physical Review X, Vol. 11, Issue 4 https://doi.org/10.1103/PhysRevX.11.041030	journal	November 2021
sumo: Command-line tools for plotting and analysis of periodic ab initio calculations M. Ganose, Alex; J. Jackson, Adam; O. Scanlon, David Journal of Open Source Software, Vol. 3, Issue 28 https://doi.org/10.21105/joss.00717	journal	August 2018
A Structurally Perfect S = ¹ / ₂ Kagomé Antiferromagnet Shores, Matthew P.; Nytko, Emily A.; Bartlett, Bart M. Journal of the American Chemical Society, Vol. 127, Issue 39 https://doi.org/10.1021/ja053891p	journal	October 2005
Giant, unconventional anomalous Hall effect in the metallic frustrated magnet candidate, KV ₃ Sb ₅ Yang, Shuo-Ying; Wang, Yaojia; Ortiz, Brenden R. Science Advances, Vol. 6, Issue 31 https://doi.org/10.1126/sciadv.abb6003	journal	July 2020
Topological insulators with inversion symmetry Fu, Liang; Kane, C. L. Physical Review B, Vol. 76, Issue 4 https://doi.org/10.1103/PhysRevB.76.045302	journal	July 2007

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