Local corrugation and persistent charge density wave in with Ni intercalation
Abstract
Here, the mechanism of emergent bulk superconductivity in transition-metal intercalated ZrTe3 is investigated by studying the effect of Ni doping on the band structure and charge density wave (CDW). The study reports theoretical and experimental results in the range of Ni0.01ZrTe3 to Ni0.05ZrTe3. In the highest doped samples, bulk superconductivity with Tc < TCDW is observed, with a reduced TCDW compared with pure ZrTe3. Relativistic ab initio calculations reveal that Ni incorporation occurs preferentially through intercalation in the van der Waals gap. Analysis of the structural and electronic effects of intercalation indicate buckling of the Te sheets adjacent to the Ni site akin to a locally stabilized CDW-like lattice distortion. In contrast to the changes of TCDW observed in resistivity, experiments with low-temperature x-ray diffraction, angle-resolved-photoemission spectroscopy, as well as temperature-dependent resistivity reveal the nearly unchanged persistence of the CDW into the regime of bulk superconductivity. The CDW gap is found to be unchanged in its extent in momentum space, with the gap size also unchanged or possibly slightly reduced upon Ni intercalation. Both experimental observations suggest that superconductivity coexists with the CDW in NixZrTe3.
- Authors:
-
- Univ. College London (United Kingdom). Dept. of Chemistry and Thomas Young Centre; Science and Technology Facilities Council (STFC), Harwell Campus, Oxford (United Kingdom). Diamond Light Source, Ltd.
- Science and Technology Facilities Council (STFC), Harwell Campus, Oxford (United Kingdom). Diamond Light Source, Ltd.; Univ. of Oxford (United Kingdom). Dept. of Physics and Clarendon Lab.
- Science and Technology Facilities Council (STFC), Harwell Campus, Oxford (United Kingdom). Diamond Light Source, Ltd.
- Brookhaven National Lab. (BNL), Upton, NY (United States). Condensed Matter Physics and Materials Science Dept.; Renmin Univ. of China, Beijing (China). Dept. of Physics
- Brookhaven National Lab. (BNL), Upton, NY (United States). Condensed Matter Physics and Materials Science Dept.; Chinese Academy of Sciences (CAS), Hefei (China). High Magnetic Field Lab.
- Brookhaven National Lab. (BNL), Upton, NY (United States). Condensed Matter Physics and Materials Science Dept.
- Science and Technology Facilities Council (STFC), Harwell Campus, Oxford (United Kingdom). Diamond Light Source, Ltd.; German Electron Synchrotron (DESY), Hamburg (Germany). Petra-III
- Publication Date:
- Research Org.:
- Brookhaven National Laboratory (BNL), Upton, NY (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division; Science and Technology Facilities Council (STFC), Harwell Campus, Oxford (United Kingdom). Diamond Light Source, Ltd.; Univ. of Oxford (United Kingdom). Bodleian Libraries
- OSTI Identifier:
- 1440895
- Alternate Identifier(s):
- OSTI ID: 1431148
- Report Number(s):
- BNL-205748-2018-JAAM
Journal ID: ISSN 2469-9950; PRBMDO; TRN: US1900832
- Grant/Contract Number:
- SC0012704
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review B
- Additional Journal Information:
- Journal Volume: 97; Journal Issue: 15; Journal ID: ISSN 2469-9950
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; charge density waves; composition; conductivity; crystal structure; density of states; dopants; Fermi surface; impurities in superconductors; multiband superconductivity; quantum criticality; superconductivity
Citation Formats
Ganose, Alex M., Gannon, Liam, Fabrizi, Federica, Nowell, Hariott, Barnett, Sarah A., Lei, Hechang, Zhu, Xiangde, Petrovic, Cedomir, Scanlon, David O., and Hoesch, Moritz. Local corrugation and persistent charge density wave in ZrTe3 with Ni intercalation. United States: N. p., 2018.
Web. doi:10.1103/PhysRevB.97.155103.
Ganose, Alex M., Gannon, Liam, Fabrizi, Federica, Nowell, Hariott, Barnett, Sarah A., Lei, Hechang, Zhu, Xiangde, Petrovic, Cedomir, Scanlon, David O., & Hoesch, Moritz. Local corrugation and persistent charge density wave in ZrTe3 with Ni intercalation. United States. https://doi.org/10.1103/PhysRevB.97.155103
Ganose, Alex M., Gannon, Liam, Fabrizi, Federica, Nowell, Hariott, Barnett, Sarah A., Lei, Hechang, Zhu, Xiangde, Petrovic, Cedomir, Scanlon, David O., and Hoesch, Moritz. Tue .
"Local corrugation and persistent charge density wave in ZrTe3 with Ni intercalation". United States. https://doi.org/10.1103/PhysRevB.97.155103. https://www.osti.gov/servlets/purl/1440895.
@article{osti_1440895,
title = {Local corrugation and persistent charge density wave in ZrTe3 with Ni intercalation},
author = {Ganose, Alex M. and Gannon, Liam and Fabrizi, Federica and Nowell, Hariott and Barnett, Sarah A. and Lei, Hechang and Zhu, Xiangde and Petrovic, Cedomir and Scanlon, David O. and Hoesch, Moritz},
abstractNote = {Here, the mechanism of emergent bulk superconductivity in transition-metal intercalated ZrTe3 is investigated by studying the effect of Ni doping on the band structure and charge density wave (CDW). The study reports theoretical and experimental results in the range of Ni0.01ZrTe3 to Ni0.05ZrTe3. In the highest doped samples, bulk superconductivity with Tc < TCDW is observed, with a reduced TCDW compared with pure ZrTe3. Relativistic ab initio calculations reveal that Ni incorporation occurs preferentially through intercalation in the van der Waals gap. Analysis of the structural and electronic effects of intercalation indicate buckling of the Te sheets adjacent to the Ni site akin to a locally stabilized CDW-like lattice distortion. In contrast to the changes of TCDW observed in resistivity, experiments with low-temperature x-ray diffraction, angle-resolved-photoemission spectroscopy, as well as temperature-dependent resistivity reveal the nearly unchanged persistence of the CDW into the regime of bulk superconductivity. The CDW gap is found to be unchanged in its extent in momentum space, with the gap size also unchanged or possibly slightly reduced upon Ni intercalation. Both experimental observations suggest that superconductivity coexists with the CDW in NixZrTe3.},
doi = {10.1103/PhysRevB.97.155103},
journal = {Physical Review B},
number = 15,
volume = 97,
place = {United States},
year = {Tue Apr 03 00:00:00 EDT 2018},
month = {Tue Apr 03 00:00:00 EDT 2018}
}
Web of Science
Works referenced in this record:
Pressure-Induced Superconducting Phase in the Charge-Density-Wave Compound Terbium Tritelluride
journal, April 2009
- Hamlin, J. J.; Zocco, D. A.; Sayles, T. A.
- Physical Review Letters, Vol. 102, Issue 17
Generalized Gradient Approximation Made Simple
journal, October 1996
- Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
- Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
Extracting versus effective band structure from supercell calculations on alloys and impurities
journal, February 2012
- Popescu, Voicu; Zunger, Alex
- Physical Review B, Vol. 85, Issue 8
Charge density waves in strongly correlated electron systems
journal, July 2016
- Chen, Chih-Wei; Choe, Jesse; Morosan, E.
- Reports on Progress in Physics, Vol. 79, Issue 8
Fermi surface nesting and the origin of charge density waves in metals
journal, April 2008
- Johannes, M. D.; Mazin, I. I.
- Physical Review B, Vol. 77, Issue 16
Pressure dependence of the charge-density-wave and superconducting states in , and
journal, May 2015
- Zocco, D. A.; Hamlin, J. J.; Grube, K.
- Physical Review B, Vol. 91, Issue 20
From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999
- Kresse, G.; Joubert, D.
- Physical Review B, Vol. 59, Issue 3, p. 1758-1775
Superconductivity and Charge Density Wave in ZrTe3−xSex
journal, June 2016
- Zhu, Xiangde; Ning, Wei; Li, Lijun
- Scientific Reports, Vol. 6, Issue 1
Electronic properties of ZrTe3
journal, January 1998
- Felser, C.; Finckh, E. W.; Kleinke, H.
- Journal of Materials Chemistry, Vol. 8, Issue 8
Relativistic electronic structure and band alignment of BiSI and BiSeI: candidate photovoltaic materials
journal, January 2016
- Ganose, Alex M.; Butler, Keith T.; Walsh, Aron
- Journal of Materials Chemistry A, Vol. 4, Issue 6
Bands, bonds, and charge-density waves in the Nb family of compounds
journal, June 1979
- Wilson, J. A.
- Physical Review B, Vol. 19, Issue 12
A fast and robust algorithm for Bader decomposition of charge density
journal, June 2006
- Henkelman, Graeme; Arnaldsson, Andri; Jónsson, Hannes
- Computational Materials Science, Vol. 36, Issue 3
Coexistence of superconductivity and charge-density wave in the quasi-one-dimensional material HfTe3
journal, March 2017
- Denholme, Saleem J.; Yukawa, Akinori; Tsumura, Kohei
- Scientific Reports, Vol. 7, Issue 1
Role of charge-density-wave fluctuations on the spectral function in a metallic charge-density-wave system
journal, April 2005
- Yokoya, T.; Kiss, T.; Chainani, A.
- Physical Review B, Vol. 71, Issue 14
Electron microscope study of superlattices in ZrTe 3
journal, September 1984
- Eaglesham, D. J.; Steeds, J. W.; Wilson, J. A.
- Journal of Physics C: Solid State Physics, Vol. 17, Issue 27
Electronic structure of superconducting copper intercalated transition metal dichalcogenides: First-principles calculations
journal, October 2008
- Jishi, R. A.; Alyahyaei, H. M.
- Physical Review B, Vol. 78, Issue 14
Controlling many-body states by the electric-field effect in a two-dimensional material
journal, December 2015
- Li, L. J.; O’Farrell, E. C. T.; Loh, K. P.
- Nature, Vol. 529, Issue 7585
The 63 K phase transition of ZrTe3: a neutron diffraction study
journal, January 1998
- Seshadri, Ram; Suard, Emmanuelle; Felser, Claudia
- Journal of Materials Chemistry, Vol. 8, Issue 12
Electronic crystals: an experimental overview
journal, August 2012
- Monceau, Pierre
- Advances in Physics, Vol. 61, Issue 4
Ab initiomolecular dynamics for liquid metals
journal, January 1993
- Kresse, G.; Hafner, J.
- Physical Review B, Vol. 47, Issue 1, p. 558-561
Transport and elastic anomalies in ZrTe3
journal, March 1984
- Takahashi, S.; Sambongi, T.; Brill, J. W.
- Solid State Communications, Vol. 49, Issue 11
Fully unconstrained noncollinear magnetism within the projector augmented-wave method
journal, November 2000
- Hobbs, D.; Kresse, G.; Hafner, J.
- Physical Review B, Vol. 62, Issue 17
AC calorimetry at CDW and SDW transitions
journal, April 1993
- Chung, M.; Wang, Yiqin; Brill, J. W.
- Synthetic Metals, Vol. 56, Issue 2-3
Accurate and efficient algorithm for Bader charge integration
journal, February 2011
- Yu, Min; Trinkle, Dallas R.
- The Journal of Chemical Physics, Vol. 134, Issue 6
Evolution of the charge density wave superstructure in under pressure
journal, March 2016
- Hoesch, Moritz; Garbarino, Gaston; Battaglia, Corsin
- Physical Review B, Vol. 93, Issue 12
Superconductivity of the Linear Trichalcogenide Nb under Pressure
journal, July 1977
- Monceau, P.; Peyrard, J.; Richard, J.
- Physical Review Letters, Vol. 39, Issue 3
Hybrid Organic–Inorganic Coordination Complexes as Tunable Optical Response Materials
journal, March 2016
- Travis, Will; Knapp, Caroline E.; Savory, Christopher N.
- Inorganic Chemistry, Vol. 55, Issue 7
On the Crystal Structures of TiS3, ZrS3, ZrSe3, ZrTe3, HfS3, and HfSe3.
journal, January 1975
- Furuseth, Sigrid; Brattås, Leif; Kjekshus, Arne
- Acta Chemica Scandinavica, Vol. 29a
Narrow-band anisotropic electronic structure of
journal, August 2017
- Biswas, D.; Ganose, Alex M.; Yano, R.
- Physical Review B, Vol. 96, Issue 8
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996
- Kresse, G.; Furthmüller, J.
- Computational Materials Science, Vol. 6, Issue 1, p. 15-50
Infrared signature of the charge-density-wave gap in ZrTe3
journal, December 2005
- Perucchi, A.; Degiorgi, L.; Berger, H.
- The European Physical Journal B, Vol. 48, Issue 4
Effects of pressure and magnetic field on superconductivity in ZrTe 3 : local pair-induced superconductivity
journal, June 2017
- Tsuchiya, S.; Matsubayashi, K.; Yamaya, K.
- New Journal of Physics, Vol. 19, Issue 6
Raising T c in charge density wave superconductor ZrTe 3 by Ni intercalation
journal, June 2011
- Lei, Hechang; Zhu, Xiangde; Petrovic, C.
- EPL (Europhysics Letters), Vol. 95, Issue 1
Strong anharmonicity induces quantum melting of charge density wave in under pressure
journal, October 2015
- Leroux, Maxime; Errea, Ion; Le Tacon, Mathieu
- Physical Review B, Vol. 92, Issue 14
Direct evidence of band modification and suppression of superstructure in upon Fe intercalation: An angle-resolved photoemission study
journal, February 2006
- Cui, X. Y.; Negishi, H.; Titova, S. G.
- Physical Review B, Vol. 73, Issue 8
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996
- Kresse, G.; Furthmüller, J.
- Physical Review B, Vol. 54, Issue 16, p. 11169-11186
Electronic structure of ZrTe3
journal, September 2007
- Starowicz, P.; Battaglia, C.; Clerc, F.
- Journal of Alloys and Compounds, Vol. 442, Issue 1-2
Anisotropic multichain nature and filamentary superconductivity in the charge density wave system
journal, November 2017
- Li, Jing; Peng, Jian; Zhang, Shuai
- Physical Review B, Vol. 96, Issue 17
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
journal, May 1994
- Kresse, G.; Hafner, J.
- Physical Review B, Vol. 49, Issue 20, p. 14251-14269
Evolution of the Electronic Structure of
journal, October 2007
- Zhao, J. F.; Ou, H. W.; Wu, G.
- Physical Review Letters, Vol. 99, Issue 14
Effects of extrinsic and intrinsic perturbations on the electronic structure of graphene: Retaining an effective primitive cell band structure by band unfolding
journal, January 2014
- Medeiros, Paulo V. C.; Stafström, Sven; Björk, Jonas
- Physical Review B, Vol. 89, Issue 4
Disorder-induced bulk superconductivity in ZrTe single crystals via growth control
journal, January 2013
- Zhu, Xiyu; Lv, Bing; Wei, Fengyan
- Physical Review B, Vol. 87, Issue 2
Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
journal, April 2008
- Perdew, John P.; Ruzsinszky, Adrienn; Csonka, Gábor I.
- Physical Review Letters, Vol. 100, Issue 13
Structural contributions to the pressure-tuned charge-density-wave to superconductor transition in : Raman scattering studies
journal, April 2015
- Gleason, S. L.; Gim, Y.; Byrum, T.
- Physical Review B, Vol. 91, Issue 15
A facility for the analysis of the electronic structures of solids and their surfaces by synchrotron radiation photoelectron spectroscopy
journal, January 2017
- Hoesch, M.; Kim, T. K.; Dudin, P.
- Review of Scientific Instruments, Vol. 88, Issue 1
Superconducting order from disorder in 2H-TaSe 2− x S x
journal, February 2017
- Li, Lijun; Deng, Xiaoyu; Wang, Zhen
- npj Quantum Materials, Vol. 2, Issue 1
Crystal Structure and Calculated Electronic Band Structure of ZrTe3
journal, June 1998
- Stöwe, Klaus; Wagner, Frank R.
- Journal of Solid State Chemistry, Vol. 138, Issue 1
Coexistence of Bulk Superconductivity and Charge Density Wave in
journal, June 2011
- Zhu, Xiangde; Lei, Hechang; Petrovic, C.
- Physical Review Letters, Vol. 106, Issue 24
Superconductivity in CuxTiSe2
journal, July 2006
- Morosan, E.; Zandbergen, H. W.; Dennis, B. S.
- Nature Physics, Vol. 2, Issue 8
Unfolding spinor wave functions and expectation values of general operators: Introducing the unfolding-density operator
journal, January 2015
- Medeiros, Paulo V. C.; Tsirkin, Stepan S.; Stafström, Sven
- Physical Review B, Vol. 91, Issue 4
Excitation spectrum in Ni- and Cu-doped
journal, January 2014
- Mirri, C.; Dusza, A.; Zhu, Xiangde
- Physical Review B, Vol. 89, Issue 3
Pressure effect on competition between charge density wave and superconductivity in : Appearance of pressure-induced reentrant superconductivity
journal, April 2005
- Yomo, R.; Yamaya, K.; Abliz, M.
- Physical Review B, Vol. 71, Issue 13
Giant Kohn Anomaly and the Phase Transition in Charge Density Wave
journal, February 2009
- Hoesch, Moritz; Bosak, Alexey; Chernyshov, Dmitry
- Physical Review Letters, Vol. 102, Issue 8
Works referencing / citing this record:
The development and exploitation of synchrotron single-crystal diffraction for chemistry and materials
journal, April 2019
- Clegg, William
- Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 377, Issue 2147