Compton profile of across the metal-insulator transition: Evidence of a non-Fermi liquid metal
Abstract
Many-body diffusion Monte Carlo is used to obtain the first-principles momentum distribution and Compton profile of vanadium dioxide. Our results for the Compton profile are in good agreement with the experimental values, and we show that good qualitative agreement in the scaled Compton profile difference across the monoclinic to rutile phase transition depends on an accurate description of electron correlation. The electron momentum distribution enables new insights into the metal-insulator phase transition. For example, the probability for electron scattering in the proximity of the Fermi surface (forward scattering) is suppressed in the vanadium chain direction (rutile c axis) but enhanced in perpendicular directions. However, along the c axis we observe an increase at ~2kF in the momentum distribution, which is characteristic for Friedel oscillations (backscattering). Our analysis of the momentum distribution supports experimentally observed anisotropies and provides an explanation for the anomalously low electronic thermal conductivity observed recently in the metallic phase. Furthermore, our results indicate non-Fermi liquid behavior as well as quasi-one-dimensional Friedel oscillations in the metallic rutile phase, which is reminiscent of a Tomanaga-Luttinger liquid with impurities.
- Authors:
-
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Tampere Univ., Tampere (Finland)
- Argonne National Lab. (ANL), Lemont, IL (United States)
- Argonne National Lab. (ANL), Lemont, IL (United States); Northwestern Univ., Evanston, IL (United States)
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Publication Date:
- Research Org.:
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Argonne National Lab. (ANL), Argonne, IL (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division; Argonne National Laboratory, Argonne Leadership Computing Facility; USDOE
- OSTI Identifier:
- 1500102
- Alternate Identifier(s):
- OSTI ID: 1496663; OSTI ID: 1846561
- Grant/Contract Number:
- AC02-06CH11357; AC05-00OR22725
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review B
- Additional Journal Information:
- Journal Volume: 99; Journal Issue: 7; Journal ID: ISSN 2469-9950
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE
Citation Formats
Kylänpää, Ilkka, Luo, Ye, Heinonen, Olle, Kent, Paul R. C., and Krogel, Jaron T. Compton profile of VO2 across the metal-insulator transition: Evidence of a non-Fermi liquid metal. United States: N. p., 2019.
Web. doi:10.1103/PhysRevB.99.075154.
Kylänpää, Ilkka, Luo, Ye, Heinonen, Olle, Kent, Paul R. C., & Krogel, Jaron T. Compton profile of VO2 across the metal-insulator transition: Evidence of a non-Fermi liquid metal. United States. https://doi.org/10.1103/PhysRevB.99.075154
Kylänpää, Ilkka, Luo, Ye, Heinonen, Olle, Kent, Paul R. C., and Krogel, Jaron T. Tue .
"Compton profile of VO2 across the metal-insulator transition: Evidence of a non-Fermi liquid metal". United States. https://doi.org/10.1103/PhysRevB.99.075154. https://www.osti.gov/servlets/purl/1500102.
@article{osti_1500102,
title = {Compton profile of VO2 across the metal-insulator transition: Evidence of a non-Fermi liquid metal},
author = {Kylänpää, Ilkka and Luo, Ye and Heinonen, Olle and Kent, Paul R. C. and Krogel, Jaron T.},
abstractNote = {Many-body diffusion Monte Carlo is used to obtain the first-principles momentum distribution and Compton profile of vanadium dioxide. Our results for the Compton profile are in good agreement with the experimental values, and we show that good qualitative agreement in the scaled Compton profile difference across the monoclinic to rutile phase transition depends on an accurate description of electron correlation. The electron momentum distribution enables new insights into the metal-insulator phase transition. For example, the probability for electron scattering in the proximity of the Fermi surface (forward scattering) is suppressed in the vanadium chain direction (rutile c axis) but enhanced in perpendicular directions. However, along the c axis we observe an increase at ~2kF in the momentum distribution, which is characteristic for Friedel oscillations (backscattering). Our analysis of the momentum distribution supports experimentally observed anisotropies and provides an explanation for the anomalously low electronic thermal conductivity observed recently in the metallic phase. Furthermore, our results indicate non-Fermi liquid behavior as well as quasi-one-dimensional Friedel oscillations in the metallic rutile phase, which is reminiscent of a Tomanaga-Luttinger liquid with impurities.},
doi = {10.1103/PhysRevB.99.075154},
journal = {Physical Review B},
number = 7,
volume = 99,
place = {United States},
year = {Tue Feb 26 00:00:00 EST 2019},
month = {Tue Feb 26 00:00:00 EST 2019}
}
Web of Science
Works referenced in this record:
Structural aspects of the metal-insulator transitions in V0.985Al0.015O2
journal, December 1977
- Ghedira, M.; Vincent, H.; Marezio, M.
- Journal of Solid State Chemistry, Vol. 22, Issue 4
New stochastic method for systems with broken time-reversal symmetry: 2D fermions in a magnetic field
journal, October 1993
- Ortiz, G.; Ceperley, D. M.; Martin, R. M.
- Physical Review Letters, Vol. 71, Issue 17
Energy Bands of Semiconducting V
journal, April 1973
- Caruthers, Ed; Kleinman, Leonard
- Physical Review B, Vol. 7, Issue 8
Quantum Monte Carlo calculation of Compton profiles of solid lithium
journal, March 1999
- Filippi, Claudia; Ceperley, David M.
- Physical Review B, Vol. 59, Issue 12
Computer graphics and graphical user interfaces as tools in simulations of matter at the atomic scale
journal, October 2003
- Kokalj, Anton
- Computational Materials Science, Vol. 28, Issue 2
Understanding Correlations in Vanadium Dioxide from First Principles
journal, December 2007
- Gatti, Matteo; Bruneval, Fabien; Olevano, Valerio
- Physical Review Letters, Vol. 99, Issue 26
Towards a systematic assessment of errors in diffusion Monte Carlo calculations of semiconductors: Case study of zinc selenide and zinc oxide
journal, December 2015
- Yu, Jaehyung; Wagner, Lucas K.; Ertekin, Elif
- The Journal of Chemical Physics, Vol. 143, Issue 22
Diffusion Monte Carlo for Accurate Dissociation Energies of 3d Transition Metal Containing Molecules
journal, May 2016
- Doblhoff-Dier, Katharina; Meyer, Jörg; Hoggan, Philip E.
- Journal of Chemical Theory and Computation, Vol. 12, Issue 6
A diffusion Monte Carlo algorithm with very small time‐step errors
journal, August 1993
- Umrigar, C. J.; Nightingale, M. P.; Runge, K. J.
- The Journal of Chemical Physics, Vol. 99, Issue 4
Quantum Monte Carlo Studies of Transition Metal Oxides
journal, January 2010
- Mitas, L.; Kolorenc, J.
- Reviews in Mineralogy and Geochemistry, Vol. 71, Issue 1
Quantum chemistry by random walk. H 2 P , H + 3 D 3 h 1 A ′ 1 , H 2 3 Σ + u , H 4 1 Σ + g , Be 1 S
journal, November 1976
- Anderson, James B.
- The Journal of Chemical Physics, Vol. 65, Issue 10
Quantum Monte Carlo simulations of solids
journal, January 2001
- Foulkes, W. M. C.; Mitas, L.; Needs, R. J.
- Reviews of Modern Physics, Vol. 73, Issue 1
Symmetry Relationship and Strain-Induced Transitions between Insulating M1 and M2 and Metallic R phases of Vanadium Dioxide
journal, November 2010
- Tselev, A.; Luk’yanchuk, I. A.; Ivanov, I. N.
- Nano Letters, Vol. 10, Issue 11
Transition metal oxides using quantum Monte Carlo
journal, July 2007
- Wagner, Lucas K.
- Journal of Physics: Condensed Matter, Vol. 19, Issue 34
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009
- Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola
- Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502
Metal-Insulator Transition in : A Perspective
journal, July 2016
- Brito, W. H.; Aguiar, M. C. O.; Haule, K.
- Physical Review Letters, Vol. 117, Issue 5
Anomalously low electronic thermal conductivity in metallic vanadium dioxide
journal, January 2017
- Lee, Sangwook; Hippalgaonkar, Kedar; Yang, Fan
- Science, Vol. 355, Issue 6323
Nonlocal pseudopotentials and diffusion Monte Carlo
journal, September 1991
- Mitáš, Luboš; Shirley, Eric L.; Ceperley, David M.
- The Journal of Chemical Physics, Vol. 95, Issue 5
Plasmonic Probe of the Semiconductor to Metal Phase Transition in Vanadium Dioxide
journal, August 2013
- Ferrara, Davon W.; Nag, Joyeeta; MacQuarrie, Evan R.
- Nano Letters, Vol. 13, Issue 9
The isotropic Compton profile difference across the phase transition of VO2
journal, October 2018
- Ruotsalainen, Kari O.; Inkinen, Juho; Pylkkänen, Tuomas
- The European Physical Journal B, Vol. 91, Issue 10
Electronic Properties of V near the Semiconductor-Metal Transition
journal, September 1969
- Berglund, C. N.; Guggenheim, H. J.
- Physical Review, Vol. 185, Issue 3
How large are nonadiabatic effects in atomic and diatomic systems?
journal, September 2015
- Yang, Yubo; Kylänpää, Ilkka; Tubman, Norm M.
- The Journal of Chemical Physics, Vol. 143, Issue 12
Thermal Transport in a Luttinger Liquid
journal, April 1996
- Kane, C. L.; Fisher, Matthew P. A.
- Physical Review Letters, Vol. 76, Issue 17
Pressure–Temperature Phase Diagram of Vanadium Dioxide
journal, March 2017
- Chen, Yabin; Zhang, Shuai; Ke, Feng
- Nano Letters, Vol. 17, Issue 4
Hartree-Fock Compton profiles for the elements
journal, September 1975
- Biggs, F.; Mendelsohn, L. B.; Mann, J. B.
- Atomic Data and Nuclear Data Tables, Vol. 16, Issue 3
Dynamical Singlets and Correlation-Assisted Peierls Transition in
journal, January 2005
- Biermann, S.; Poteryaev, A.; Lichtenstein, A. I.
- Physical Review Letters, Vol. 94, Issue 2
A Steep-Slope Transistor Combining Phase-Change and Band-to-Band-Tunneling to Achieve a sub-Unity Body Factor
journal, March 2017
- Vitale, Wolfgang A.; Casu, Emanuele A.; Biswas, Arnab
- Scientific Reports, Vol. 7, Issue 1
The Inorganic Crystal Structure Database (ICSD)—Present and Future
journal, January 2004
- Hellenbrandt, Mariette
- Crystallography Reviews, Vol. 10, Issue 1
Remarks on Bloch's Method of Sound Waves applied to Many-Fermion Problems
journal, July 1950
- Tomonaga, S. -i.
- Progress of Theoretical Physics, Vol. 5, Issue 4
An Exactly Soluble Model of a Many‐Fermion System
journal, September 1963
- Luttinger, J. M.
- Journal of Mathematical Physics, Vol. 4, Issue 9
Jastrow correlation factor for atoms, molecules, and solids
journal, December 2004
- Drummond, N. D.; Towler, M. D.; Needs, R. J.
- Physical Review B, Vol. 70, Issue 23
Alleviation of the Fermion-Sign Problem by Optimization of Many-Body Wave Functions
journal, March 2007
- Umrigar, C. J.; Toulouse, Julien; Filippi, Claudia
- Physical Review Letters, Vol. 98, Issue 11
Modulated scattering technique in the terahertz domain enabled by current actuated vanadium dioxide switches
journal, February 2017
- Vitale, W. A.; Tamagnone, M.; Émond, N.
- Scientific Reports, Vol. 7, Issue 1
Cohesive energy and structural parameters of binary oxides of groups IIA and IIIB from diffusion quantum Monte Carlo
journal, May 2016
- Santana, Juan A.; Krogel, Jaron T.; Kent, Paul R. C.
- The Journal of Chemical Physics, Vol. 144, Issue 17
Evidence for impact ionization in vanadium dioxide
journal, October 2016
- Holleman, Joshua; Bishop, Michael M.; Garcia, Carlos
- Physical Review B, Vol. 94, Issue 15
Relativistic effective potentials in quantum Monte Carlo calculations
journal, January 1987
- Hurley, M. M.; Christiansen, P. A.
- The Journal of Chemical Physics, Vol. 86, Issue 2
Three-dimensional electron momentum densities of solids
journal, August 2001
- Bell, F.; Schneider, J. R.
- Journal of Physics: Condensed Matter, Vol. 13, Issue 34
Finite-size analysis of the Fermi liquid properties of the homogeneous electron gas
journal, September 2011
- Holzmann, Markus; Bernu, Bernard; Ceperley, David M.
- Journal of Physics: Conference Series, Vol. 321
Why the Heyd-Scuseria-Ernzerhof hybrid functional description of VO phases is not correct
journal, August 2012
- Grau-Crespo, Ricardo; Wang, Hao; Schwingenschlögl, Udo
- Physical Review B, Vol. 86, Issue 8
Effective bandstructure in the insulating phase versus strong dynamical correlations in metallic
journal, September 2008
- Tomczak, Jan M.; Aryasetiawan, Ferdi; Biermann, Silke
- Physical Review B, Vol. 78, Issue 11
The metal-insulator transitions of VO2: A band theoretical approach
journal, October 2002
- Eyert, V.
- Annalen der Physik, Vol. 11, Issue 9
Metallization of vanadium dioxide driven by large phonon entropy
journal, November 2014
- Budai, John D.; Hong, Jiawang; Manley, Michael E.
- Nature, Vol. 515, Issue 7528
A random‐walk simulation of the Schrödinger equation: H + 3
journal, August 1975
- Anderson, James B.
- The Journal of Chemical Physics, Vol. 63, Issue 4
Metal-insulator transitions
journal, October 1998
- Imada, Masatoshi; Fujimori, Atsushi; Tokura, Yoshinori
- Reviews of Modern Physics, Vol. 70, Issue 4, p. 1039-1263
Oxides Which Show a Metal-to-Insulator Transition at the Neel Temperature
journal, July 1959
- Morin, F. J.
- Physical Review Letters, Vol. 3, Issue 1
Beyond the Born-Oppenheimer approximation with quantum Monte Carlo methods
journal, October 2014
- Tubman, Norm M.; Kylänpää, Ilkka; Hammes-Schiffer, Sharon
- Physical Review A, Vol. 90, Issue 4
Electron-hole interactions in correlated electron materials: Optical properties of vanadium dioxide from first principles
journal, May 2015
- Gatti, Matteo; Sottile, Francesco; Reining, Lucia
- Physical Review B, Vol. 91, Issue 19
Diffusion Monte Carlo Method with Lattice Regularization
journal, September 2005
- Casula, Michele; Filippi, Claudia; Sorella, Sandro
- Physical Review Letters, Vol. 95, Issue 10
Hybrid algorithms in quantum Monte Carlo
journal, December 2012
- Kim, Jeongnim; Esler, Kenneth P.; McMinis, Jeremy
- Journal of Physics: Conference Series, Vol. 402
Electronic Structure of VO2 Using Compton Spectroscopy
journal, December 2016
- Vashistha, M.; Phalaswal, D. R.; Kabra, K.
- Materials Focus, Vol. 5, Issue 6
Ultrafast Mid-Infrared Nanoscopy of Strained Vanadium Dioxide Nanobeams
journal, January 2016
- Huber, M. A.; Plankl, M.; Eisele, M.
- Nano Letters, Vol. 16, Issue 2
Discovering correlated fermions using quantum Monte Carlo
journal, August 2016
- Wagner, Lucas K.; Ceperley, David M.
- Reports on Progress in Physics, Vol. 79, Issue 9
Metal-insulator transition in vanadium dioxide
journal, June 1975
- Zylbersztejn, A.; Mott, N. F.
- Physical Review B, Vol. 11, Issue 11, p. 4383-4395
Evolution of Metallicity in Vanadium Dioxide by Creation of Oxygen Vacancies
journal, March 2017
- Zhang, Zhen; Zuo, Fan; Wan, Chenghao
- Physical Review Applied, Vol. 7, Issue 3
Ground State of the Electron Gas by a Stochastic Method
journal, August 1980
- Ceperley, D. M.; Alder, B. J.
- Physical Review Letters, Vol. 45, Issue 7, p. 566-569
XCrySDen—a new program for displaying crystalline structures and electron densities
journal, June 1999
- Kokalj, Anton
- Journal of Molecular Graphics and Modelling, Vol. 17, Issue 3-4
QMCPACK : an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids
journal, April 2018
- Kim, Jeongnim; Baczewski, Andrew D.; Beaudet, Todd D.
- Journal of Physics: Condensed Matter, Vol. 30, Issue 19
Comprehensive picture of from band theory
journal, August 2012
- Zhu, Zhiyong; Schwingenschlögl, Udo
- Physical Review B, Vol. 86, Issue 7
Optically-Triggered Nanoscale Memory Effect in a Hybrid Plasmonic-Phase Changing Nanostructure
journal, August 2015
- Lei, Dang Yuan; Appavoo, Kannatassen; Ligmajer, Filip
- ACS Photonics, Vol. 2, Issue 9
The Materials Data Facility: Data Services to Advance Materials Science Research
journal, July 2016
- Blaiszik, B.; Chard, K.; Pruyne, J.
- JOM, Vol. 68, Issue 8
Life on the edge: a beginner’s guide to the Fermi surface
journal, April 2016
- Dugdale, S. B.
- Physica Scripta, Vol. 91, Issue 5
Compton scattering and electron momentum determination
journal, April 1985
- Cooper, M. J.
- Reports on Progress in Physics, Vol. 48, Issue 4
Electron momentum densities near Dirac cones: Anisotropic Umklapp scattering and momentum broadening
journal, April 2017
- Hiraoka, N.; Nomura, T.
- Scientific Reports, Vol. 7, Issue 1
A Refinement of the Structure of VO2.
journal, January 1970
- Longo, John M.; Kierkegaard, Peder; Ballhausen, C. J.
- Acta Chemica Scandinavica, Vol. 24
Theoretical Momentum Densities
journal, February 1977
- Lindner, Peter
- Physica Scripta, Vol. 15, Issue 2
Beyond the locality approximation in the standard diffusion Monte Carlo method
journal, October 2006
- Casula, Michele
- Physical Review B, Vol. 74, Issue 16
Phase stability of TiO 2 polymorphs from diffusion Quantum Monte Carlo
journal, November 2016
- Luo, Ye; Benali, Anouar; Shulenburger, Luke
- New Journal of Physics, Vol. 18, Issue 11
The Experimental Determination of Electron Momentum Densities
journal, February 1977
- Williams, Brian G.
- Physica Scripta, Vol. 15, Issue 2