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Title: Compton profile of VO 2 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:
 [1];  [2];  [3];  [4];  [4]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Tampere Univ., Tampere (Finland)
  2. Argonne National Lab. (ANL), Lemont, IL (United States)
  3. Argonne National Lab. (ANL), Lemont, IL (United States); Northwestern Univ., Evanston, IL (United States)
  4. 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) (SC-22). Materials Sciences & Engineering Division; Argonne National Laboratory, Argonne Leadership Computing Facility; USDOE
OSTI Identifier:
1500102
Alternate Identifier(s):
OSTI ID: 1496663
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. doi: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. doi: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 = {2019},
month = {2}
}

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