skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Hidden Order and Dimensional Crossover of the Charge Density Waves in TiSe2

Abstract

Charge density wave (CDW) formation, a key physics issue for materials, arises from interactions among electrons and phonons that can also lead to superconductivity and other competing or entangled phases. The prototypical system TiSe 2, with a particularly simple (2 × 2 × 2) transition and no Kohn anomalies caused by electron-phonon coupling, is a fascinating but unsolved case after decades of research. Our angle-resolved photoemission measurements of the band structure as a function of temperature, aided by first-principles calculations, reveal a hitherto undetected but crucial feature: a (2 × 2) electronic order in each layer sets in at ~232 K before the widely recognized three-dimensional structural order at ~205 K. The dimensional crossover, likely a generic feature of such layered materials, involves renormalization of different band gaps in two stages.

Authors:
 [1];  [2];  [3];  [4];  [4];  [4];  [5];  [6]
  1. Univ. of Illinois, Urbana-Champaign, IL (United States). Dept. of Physics, Frederick Seitz Materials Research Lab.; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Advanced Light Source
  2. Inst. of Atomic and Molecular Sciences, Taipei (Taiwan)
  3. Univ. of Illinois, Urbana-Champaign, IL (United States). Dept. of Physics, Frederick Seitz Materials Research Lab.
  4. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Advanced Light Source
  5. Inst. of Atomic and Molecular Sciences, Taipei (Taiwan); National Taiwan Univ., Taipei (Taiwan). Dept. of Physics
  6. Univ. of Illinois, Urbana-Champaign, IL (United States). Dept. of Physics, Frederick Seitz Materials Research Lab.; National Taiwan Univ., Taipei (Taiwan). Dept. of Physics
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1379594
Grant/Contract Number:  
AC02-05CH11231; FG02-07ER46383
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Scientific Reports
Additional Journal Information:
Journal Volume: 6; Journal Issue: 1; Journal ID: ISSN 2045-2322
Publisher:
Nature Publishing Group
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; phase transitions and critical phenomena; semiconductors; surfaces, interfaces and films

Citation Formats

Chen, P., Chan, Y. -H., Fang, X. -Y., Mo, S. -K., Hussain, Z., Fedorov, A. -V., Chou, M. Y., and Chiang, T. -C. Hidden Order and Dimensional Crossover of the Charge Density Waves in TiSe2. United States: N. p., 2016. Web. doi:10.1038/srep37910.
Chen, P., Chan, Y. -H., Fang, X. -Y., Mo, S. -K., Hussain, Z., Fedorov, A. -V., Chou, M. Y., & Chiang, T. -C. Hidden Order and Dimensional Crossover of the Charge Density Waves in TiSe2. United States. https://doi.org/10.1038/srep37910
Chen, P., Chan, Y. -H., Fang, X. -Y., Mo, S. -K., Hussain, Z., Fedorov, A. -V., Chou, M. Y., and Chiang, T. -C. 2016. "Hidden Order and Dimensional Crossover of the Charge Density Waves in TiSe2". United States. https://doi.org/10.1038/srep37910. https://www.osti.gov/servlets/purl/1379594.
@article{osti_1379594,
title = {Hidden Order and Dimensional Crossover of the Charge Density Waves in TiSe2},
author = {Chen, P. and Chan, Y. -H. and Fang, X. -Y. and Mo, S. -K. and Hussain, Z. and Fedorov, A. -V. and Chou, M. Y. and Chiang, T. -C.},
abstractNote = {Charge density wave (CDW) formation, a key physics issue for materials, arises from interactions among electrons and phonons that can also lead to superconductivity and other competing or entangled phases. The prototypical system TiSe 2, with a particularly simple (2 × 2 × 2) transition and no Kohn anomalies caused by electron-phonon coupling, is a fascinating but unsolved case after decades of research. Our angle-resolved photoemission measurements of the band structure as a function of temperature, aided by first-principles calculations, reveal a hitherto undetected but crucial feature: a (2 × 2) electronic order in each layer sets in at ~232 K before the widely recognized three-dimensional structural order at ~205 K. The dimensional crossover, likely a generic feature of such layered materials, involves renormalization of different band gaps in two stages.},
doi = {10.1038/srep37910},
url = {https://www.osti.gov/biblio/1379594}, journal = {Scientific Reports},
issn = {2045-2322},
number = 1,
volume = 6,
place = {United States},
year = {Tue Nov 29 00:00:00 EST 2016},
month = {Tue Nov 29 00:00:00 EST 2016}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 26 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Pressure Induced Superconductivity in Pristine 1 T TiSe 2
journal, November 2009


Generalized Gradient Approximation Made Simple
journal, October 1996


Charge-Density Wave and Superconducting Dome in TiSe 2 from Electron-Phonon Interaction
journal, May 2011


Charge density wave transition in single-layer titanium diselenide
journal, November 2015


Scanning tunnelling microscopy of charge-density waves in transition metal chalcogenides
journal, December 1988


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


Emergence of charge density wave domain walls above the superconducting dome in 1T-TiSe2
journal, April 2014


Three-Dimensional and Relativistic Effects in Layered 1 T -Ti Se 2
journal, November 1985


Electron-Hole Coupling and the Charge Density Wave Transition in TiSe 2
journal, May 2002


Ab initio molecular dynamics for open-shell transition metals
journal, November 1993


The dynamics of charge-density waves
journal, October 1988


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


Three-dimensional charge density wave order in YBa2Cu3O6.67 at high magnetic fields
journal, November 2015


Classification of charge density waves based on their nature
journal, February 2015


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


Evidence for an Excitonic Insulator Phase in 1 T TiSe 2
journal, October 2007


Gas Doping on the Topological Insulator B i 2 S e 3 Surface
journal, January 2013


Electronic and vibrational properties of TiSe 2 in the charge-density-wave phase from first principles
journal, September 2015


Charge-density waves and superlattices in the metallic layered transition metal dichalcogenides
journal, March 1975


Electronic properties and superlattice formation in the semimetal TiSe 2
journal, November 1976


Charge-Density-Wave Phase of 1 T TiSe 2 : The Influence of Conduction Band Population
journal, October 2011


Exciton-phonon-driven charge density wave in TiSe 2
journal, April 2010


Molecular beam epitaxy growth and scanning tunneling microscopy study of TiSe 2 ultrathin films
journal, March 2015


X-Ray Studies of Phonon Softening in TiSe 2
journal, April 2001


Direct observation of competition between superconductivity and charge density wave order in YBa2Cu3O6.67
journal, October 2012


On the origin of charge-density waves in select layered transition-metal dichalcogenides
journal, May 2011


Angle-resolved photoemission studies of the cuprate superconductors
journal, April 2003


Works referencing / citing this record:

Non-linear enhancement of thermoelectric performance of a TiSe 2 monolayer due to tensile strain, from first-principles calculations
journal, January 2019


Critical Role of the Exchange Interaction for the Electronic Structure and Charge-Density-Wave Formation in TiSe 2
journal, October 2017


Charge Transfer Effects in Naturally Occurring van der Waals Heterostructures ( PbSe ) 1.16 ( TiSe 2 ) m ( m = 1 , 2)
journal, March 2018


Local Real-Space View of the Achiral 1 T TiSe 2 2 × 2 × 2 Charge Density Wave
journal, March 2018


Orbital- and k z -Selective Hybridization of Se 4 p and Ti 3 d States in the Charge Density Wave Phase of TiSe 2
journal, February 2019


Effect of synthesis conditions on the electrical resistivity of TiSe 2
journal, August 2019


Excitonic and lattice contributions to the charge density wave in 1 T TiS e 2 revealed by a phonon bottleneck
journal, September 2019