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

Title: Electronic transport in VO{sub 2}—Experimentally calibrated Boltzmann transport modeling

Abstract

Materials that undergo metal-insulator transitions (MITs) are under intense study, because the transition is scientifically fascinating and technologically promising for various applications. Among these materials, VO{sub 2} has served as a prototype due to its favorable transition temperature. While the physical underpinnings of the transition have been heavily investigated experimentally and computationally, quantitative modeling of electronic transport in the two phases has yet to be undertaken. In this work, we establish a density-functional-theory (DFT)-based approach with Hubbard U correction (DFT + U) to model electronic transport properties in VO{sub 2} in the semiconducting and metallic regimes, focusing on band transport using the Boltzmann transport equations. We synthesized high quality VO{sub 2} films and measured the transport quantities across the transition, in order to calibrate the free parameters in the model. We find that the experimental calibration of the Hubbard correction term can efficiently and adequately model the metallic and semiconducting phases, allowing for further computational design of MIT materials for desirable transport properties.

Authors:
; ;  [1];  [2]; ; ;  [3]
  1. Center for Nanoscale Materials, Argonne National Laboratory, Argonne, Illinois 60439 (United States)
  2. Higashifuji Technical Center, Toyota Motor Corporation, Susono, Shizuoka 410-1193 (Japan)
  3. Materials Research Department, Toyota Motor Engineering and Manufacturing North America, Inc., Ann Arbor, Michigan 48105 (United States)
Publication Date:
OSTI Identifier:
22486307
Resource Type:
Journal Article
Journal Name:
Applied Physics Letters
Additional Journal Information:
Journal Volume: 107; Journal Issue: 26; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0003-6951
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; BOLTZMANN EQUATION; CALIBRATION; CORRECTIONS; DENSITY FUNCTIONAL METHOD; DESIGN; FILMS; MATERIALS; PHASE TRANSFORMATIONS; SIMULATION; TRANSITION TEMPERATURE; VANADIUM OXIDES

Citation Formats

Kinaci, Alper, Rosenmann, Daniel, Chan, Maria K. Y.,, Kado, Motohisa, Ling, Chen, Zhu, Gaohua, and Banerjee, Debasish. Electronic transport in VO{sub 2}—Experimentally calibrated Boltzmann transport modeling. United States: N. p., 2015. Web. doi:10.1063/1.4938555.
Kinaci, Alper, Rosenmann, Daniel, Chan, Maria K. Y.,, Kado, Motohisa, Ling, Chen, Zhu, Gaohua, & Banerjee, Debasish. Electronic transport in VO{sub 2}—Experimentally calibrated Boltzmann transport modeling. United States. https://doi.org/10.1063/1.4938555
Kinaci, Alper, Rosenmann, Daniel, Chan, Maria K. Y.,, Kado, Motohisa, Ling, Chen, Zhu, Gaohua, and Banerjee, Debasish. 2015. "Electronic transport in VO{sub 2}—Experimentally calibrated Boltzmann transport modeling". United States. https://doi.org/10.1063/1.4938555.
@article{osti_22486307,
title = {Electronic transport in VO{sub 2}—Experimentally calibrated Boltzmann transport modeling},
author = {Kinaci, Alper and Rosenmann, Daniel and Chan, Maria K. Y., and Kado, Motohisa and Ling, Chen and Zhu, Gaohua and Banerjee, Debasish},
abstractNote = {Materials that undergo metal-insulator transitions (MITs) are under intense study, because the transition is scientifically fascinating and technologically promising for various applications. Among these materials, VO{sub 2} has served as a prototype due to its favorable transition temperature. While the physical underpinnings of the transition have been heavily investigated experimentally and computationally, quantitative modeling of electronic transport in the two phases has yet to be undertaken. In this work, we establish a density-functional-theory (DFT)-based approach with Hubbard U correction (DFT + U) to model electronic transport properties in VO{sub 2} in the semiconducting and metallic regimes, focusing on band transport using the Boltzmann transport equations. We synthesized high quality VO{sub 2} films and measured the transport quantities across the transition, in order to calibrate the free parameters in the model. We find that the experimental calibration of the Hubbard correction term can efficiently and adequately model the metallic and semiconducting phases, allowing for further computational design of MIT materials for desirable transport properties.},
doi = {10.1063/1.4938555},
url = {https://www.osti.gov/biblio/22486307}, journal = {Applied Physics Letters},
issn = {0003-6951},
number = 26,
volume = 107,
place = {United States},
year = {Mon Dec 28 00:00:00 EST 2015},
month = {Mon Dec 28 00:00:00 EST 2015}
}