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 [S. Lee, Science 355, 371 (2017)10.1126/science.aag0410]. Moreover, 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.
| Original language | English |
|---|---|
| Article number | 075154 |
| Journal | Physical Review B |
| Volume | 99 |
| Issue number | 7 |
| DOIs | |
| State | Published - Feb 26 2019 |
Funding
We thank Ruotsalainen et al. for providing the experimental data and D. Ceperley, Y. Yang, and A. Kogar for useful comments. This work was supported by the US Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division, as part of the Computational Materials Sciences Program and Center for Predictive Simulation of Functional Materials. An award of computer time was provided by the Innovative and Novel Computational Impact on Theory and Experiment (INCITE) Program. This research used resources of the Argonne Leadership Computing Facility, which is a US Department of Energy Office of Science User Facility operated under Contract No. DE-AC02-06CH11357, and the resources of the Oak Ridge Leadership Computing Facility at the Oak Ridge National Laboratory, which is supported by the Office of Science of the US Department of Energy under Contract No. DE-AC05-00OR22725. ORNL is managed by UT-Battelle, LLC, under Contract No. DE-AC05-00OR22725 with the US Department of Energy. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a non-exclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes.
| Funders | Funder number |
|---|---|
| U.S. Department of Energy | DE-AC05-00OR22725, DE-AC02-06CH11357 |
| Office of Science | |
| Basic Energy Sciences | |
| Oak Ridge National Laboratory | |
| Division of Materials Sciences and Engineering |