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

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
Resource Relation:
Journal Name: Applied Physics Letters; Journal Volume: 107; Journal Issue: 26; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
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