Nature of native atomic defects in ZrTe5 and their impact on the low-energy electronic structure

Salzmann, B.; Pulkkinen, A.; Hildebrand, B.; Jaouen, T.; Zhang, S. N.; Martino, E.; Li, Q.; Gu, G.; Berger, H.; Yazyev, O. V.; Akrap, A.; Monney, C.

doi:10.1103/physrevmaterials.4.114201

Title: Nature of native atomic defects in ZrTe₅ and their impact on the low-energy electronic structure

Abstract

Over the past decades, investigations of the anomalous low-energy electronic properties of ZrTe₅ have reached a wide array of conclusions. An open question is the growth method's impact on the stoichiometry of ZrTe₅ samples, especially given the very small density of states near its chemical potential. In this work, we report on high-resolution scanning tunneling microscopy and spectroscopy measurements performed on samples grown via different methods. Using density functional theory calculations, we identify the most prevalent types of atomic defects on the surface of ZrTe₅, namely, Te vacancies and intercalated Zr atoms. Finally, we precisely quantify their density and outline their role as ionized defects in the anomalous resistivity of this material.

Authors:

^[1];

^[2];

^[1]; Jaouen, T. ^[3]; Zhang, S. N. ^[4];

^[4];

^[5];

^[5]; Berger, H. ^[4]; Yazyev, O. V. ^[4]; Akrap, A. ^[1]; Monney, C. ^[1]

Univ. de Fribourg (Switzerland)
Univ. de Fribourg (Switzerland); LUT Univ., Lappeenranta (Finland)
Univ. de Fribourg (Switzerland); Univ. Rennes (France)
Ecole Polytechnique Federale Lausanne (Switzlerland)
Brookhaven National Lab. (BNL), Upton, NY (United States)

Publication Date:: Tue Nov 10 00:00:00 EST 2020

Research Org.:: Brookhaven National Lab. (BNL), Upton, NY (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES); Swiss National Science Foundation (SNSF)

OSTI Identifier:: 1737425

Report Number(s):: BNL-220712-2020-JAAM
Journal ID: ISSN 2475-9953; TRN: US2205311

Grant/Contract Number:: SC0012704; P00P2170597; P00P2170544

Resource Type:: Accepted Manuscript

Journal Name:: Physical Review Materials

Additional Journal Information:: Journal Volume: 4; Journal Issue: 11; Journal ID: ISSN 2475-9953

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

Subject:: 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; Growth; point defects; semiconductors; topological materials; density functional calculations; scanning tunneling microscopy; scanning tunneling spectroscopy

Citation Formats


                    Salzmann, B., Pulkkinen, A., Hildebrand, B., Jaouen, T., Zhang, S. N., Martino, E., Li, Q., Gu, G., Berger, H., Yazyev, O. V., Akrap, A., and Monney, C. Nature of native atomic defects in ZrTe5 and their impact on the low-energy electronic structure.  United States: N. p., 2020. 
Web.  doi:10.1103/physrevmaterials.4.114201.

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                    Salzmann, B., Pulkkinen, A., Hildebrand, B., Jaouen, T., Zhang, S. N., Martino, E., Li, Q., Gu, G., Berger, H., Yazyev, O. V., Akrap, A., & Monney, C. Nature of native atomic defects in ZrTe5 and their impact on the low-energy electronic structure.  United States.  https://doi.org/10.1103/physrevmaterials.4.114201

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                    Salzmann, B., Pulkkinen, A., Hildebrand, B., Jaouen, T., Zhang, S. N., Martino, E., Li, Q., Gu, G., Berger, H., Yazyev, O. V., Akrap, A., and Monney, C. Tue .  
"Nature of native atomic defects in ZrTe5 and their impact on the low-energy electronic structure".  United States.  https://doi.org/10.1103/physrevmaterials.4.114201.  https://www.osti.gov/servlets/purl/1737425.

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@article{osti_1737425,

  title        = {Nature of native atomic defects in ZrTe5 and their impact on the low-energy electronic structure},

  author       = {Salzmann, B. and Pulkkinen, A. and Hildebrand, B. and Jaouen, T. and Zhang, S. N. and Martino, E. and Li, Q. and Gu, G. and Berger, H. and Yazyev, O. V. and Akrap, A. and Monney, C.},

  abstractNote = {Over the past decades, investigations of the anomalous low-energy electronic properties of ZrTe5 have reached a wide array of conclusions. An open question is the growth method's impact on the stoichiometry of ZrTe5 samples, especially given the very small density of states near its chemical potential. In this work, we report on high-resolution scanning tunneling microscopy and spectroscopy measurements performed on samples grown via different methods. Using density functional theory calculations, we identify the most prevalent types of atomic defects on the surface of ZrTe5, namely, Te vacancies and intercalated Zr atoms. Finally, we precisely quantify their density and outline their role as ionized defects in the anomalous resistivity of this material.},

  doi          = {10.1103/physrevmaterials.4.114201},

  journal      = {Physical Review Materials},

  number       = 11,

  volume       = 4,

  place        = {United States},

  year         = {Tue Nov 10 00:00:00 EST 2020},

  month        = {Tue Nov 10 00:00:00 EST 2020}

}

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Title: Nature of native atomic defects in ZrTe5 and their impact on the low-energy electronic structure

Abstract

Citation Formats

Generalized Gradient Approximation Made Simple journal, October 1996

Charge puddles in the bulk and on the surface of the topological insulator BiSbTeSe 2 studied by scanning tunneling microscopy and optical spectroscopy journal, November 2017

Observation of a semimetal–semiconductor phase transition in the intermetallic ZrTe 5 journal, July 2004

Projector augmented-wave method journal, December 1994

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal, July 1996

Theory and Application for the Scanning Tunneling Microscope journal, June 1983

Shubnikov-de Haas oscillations and Fermi surfaces in transition-metal pentatellurides ZrTe 5 and HfTe 5 journal, August 1987

Hall effect and transverse magnetoresistance in a low-dimensional conductor HfTe5 journal, June 1982

Spatial fluctuations of helical Dirac fermions on the surface of topological insulators journal, October 2011

Two-Dimensional Conical Dispersion in ZrTe 5 Evidenced by Optical Spectroscopy journal, May 2019

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal, October 1996

From ultrasoft pseudopotentials to the projector augmented-wave method journal, January 1999

Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium journal, May 1994

Anomalous Hall effect in ZrTe5 journal, March 2018

Doping Nature of Native Defects in 1 T − TiSe 2 journal, May 2014

Charge Puddles in Graphene near the Dirac Point journal, March 2016

Bipolar Conduction as the Possible Origin of the Electronic Transition in Pentatellurides: Metallic vs Semiconducting Behavior journal, May 2018

Giant resistivity and X-ray diffraction anomalies in low-dimensional ZrTe5 and HfTe5 journal, April 1982

Negative Evidences for Charge/Spin Density Wave in ZrTe 5 journal, February 1982

Why Is the Bulk Resistivity of Topological Insulators So Small? journal, October 2012

Growth of single crystals from metallic fluxes journal, June 1992

Optical spectroscopy study of the three-dimensional Dirac semimetal ZrTe 5 journal, August 2015

Possible phase transition in the quasi-one-dimensional materials Zr Te 5 or Hf Te 5 journal, September 1981

Ab initiomolecular dynamics for liquid metals journal, January 1993

Experimental Observation of Topological Edge States at the Surface Step Edge of the Topological Insulator ZrTe 5 journal, April 2016

Evidence for Topological Edge States in a Large Energy Gap near the Step Edges on the Surface of ZrTe 5 journal, May 2016

Temperature-Driven Topological Phase Transition and Intermediate Dirac Semimetal Phase in ZrTe 5 journal, October 2018

Chiral magnetic effect in ZrTe5 journal, February 2016

Evidence for a Strong Topological Insulator Phase in ZrTe 5 journal, November 2016

Electronic evidence of temperature-induced Lifshitz transition and topological nature in ZrTe5 journal, May 2017

HfTe 5 and ZrTe 5 : Possible polaronic conductors journal, July 1999

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Title: Nature of native atomic defects in ZrTe₅ and their impact on the low-energy electronic structure

Generalized Gradient Approximation Made Simple
journal, October 1996

Charge puddles in the bulk and on the surface of the topological insulator ${BiSbTeSe}_{2}$ studied by scanning tunneling microscopy and optical spectroscopy
journal, November 2017

Observation of a semimetal–semiconductor phase transition in the intermetallic ZrTe ₅
journal, July 2004

Projector augmented-wave method
journal, December 1994

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

Theory and Application for the Scanning Tunneling Microscope
journal, June 1983

Shubnikov-de Haas oscillations and Fermi surfaces in transition-metal pentatellurides ZrTe ₅ and HfTe ₅
journal, August 1987

Hall effect and transverse magnetoresistance in a low-dimensional conductor HfTe5
journal, June 1982

Spatial fluctuations of helical Dirac fermions on the surface of topological insulators
journal, October 2011

Two-Dimensional Conical Dispersion in ${ZrTe}_{5}$ Evidenced by Optical Spectroscopy
journal, May 2019

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
journal, May 1994

Anomalous Hall effect in ZrTe5
journal, March 2018

Doping Nature of Native Defects in $1 T − {TiSe}_{2}$
journal, May 2014

Charge Puddles in Graphene near the Dirac Point
journal, March 2016

Bipolar Conduction as the Possible Origin of the Electronic Transition in Pentatellurides: Metallic vs Semiconducting Behavior
journal, May 2018

Giant resistivity and X-ray diffraction anomalies in low-dimensional ZrTe5 and HfTe5
journal, April 1982

Negative Evidences for Charge/Spin Density Wave in ZrTe ₅
journal, February 1982

Why Is the Bulk Resistivity of Topological Insulators So Small?
journal, October 2012

Growth of single crystals from metallic fluxes
journal, June 1992

Optical spectroscopy study of the three-dimensional Dirac semimetal ${ZrTe}_{5}$
journal, August 2015

Possible phase transition in the quasi-one-dimensional materials Zr ${Te}_{5}$ or Hf ${Te}_{5}$
journal, September 1981

Ab initiomolecular dynamics for liquid metals
journal, January 1993

Experimental Observation of Topological Edge States at the Surface Step Edge of the Topological Insulator ${ZrTe}_{5}$
journal, April 2016

Evidence for Topological Edge States in a Large Energy Gap near the Step Edges on the Surface of ${ZrTe}_{5}$
journal, May 2016

Temperature-Driven Topological Phase Transition and Intermediate Dirac Semimetal Phase in ${ZrTe}_{5}$
journal, October 2018

Chiral magnetic effect in ZrTe5
journal, February 2016

Evidence for a Strong Topological Insulator Phase in ${ZrTe}_{5}$
journal, November 2016

Electronic evidence of temperature-induced Lifshitz transition and topological nature in ZrTe5
journal, May 2017

${HfTe}_{5}$ and ${ZrTe}_{5} :$ Possible polaronic conductors
journal, July 1999

Single crystals of transition metal trichalcogenides
journal, January 1983