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Title: Phase transformations upon doping in WO 3

High levels of doping in WO 3 have been experimentally observed to lead to structural transformation towards higher symmetry phases. In this paper, we explore the structural phase diagram with charge doping through first-principles methods based on hybrid density functional theory, as a function of doping the room-temperature monoclinic phase transitions to the orthorhombic, tetragonal, and finally cubic phase. Finally, based on a decomposition of energies into electronic and strain contributions, we attribute the transformation to a gain in energy resulting from a lowering of the conduction band on an absolute energy scale.
Authors:
ORCiD logo [1] ;  [1] ; ORCiD logo [1]
  1. Univ. of California, Santa Barbara, CA (United States). Materials Dept.
Publication Date:
Grant/Contract Number:
FG02-07ER46434; DGE 1144085; DMR-1121053; CNS-0960316; ACI-1053575; ONRDC36953418
Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 146; Journal Issue: 21; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Research Org:
Univ. of California, Santa Barbara, CA (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); National Science Foundation (NSF); Air Force Research Lab. (AFRL) (United States)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; particle symmetry; band gap; crystal lattices; hybrid density functional calculations; transition metals; electronic bandstructure; doping; crystal structure; bond length; phase transitions
OSTI Identifier:
1474102
Alternate Identifier(s):
OSTI ID: 1365427

Wang, Wennie, Janotti, Anderson, and Van de Walle, Chris G. Phase transformations upon doping in WO3. United States: N. p., Web. doi:10.1063/1.4984581.
Wang, Wennie, Janotti, Anderson, & Van de Walle, Chris G. Phase transformations upon doping in WO3. United States. doi:10.1063/1.4984581.
Wang, Wennie, Janotti, Anderson, and Van de Walle, Chris G. 2017. "Phase transformations upon doping in WO3". United States. doi:10.1063/1.4984581. https://www.osti.gov/servlets/purl/1474102.
@article{osti_1474102,
title = {Phase transformations upon doping in WO3},
author = {Wang, Wennie and Janotti, Anderson and Van de Walle, Chris G.},
abstractNote = {High levels of doping in WO3 have been experimentally observed to lead to structural transformation towards higher symmetry phases. In this paper, we explore the structural phase diagram with charge doping through first-principles methods based on hybrid density functional theory, as a function of doping the room-temperature monoclinic phase transitions to the orthorhombic, tetragonal, and finally cubic phase. Finally, based on a decomposition of energies into electronic and strain contributions, we attribute the transformation to a gain in energy resulting from a lowering of the conduction band on an absolute energy scale.},
doi = {10.1063/1.4984581},
journal = {Journal of Chemical Physics},
number = 21,
volume = 146,
place = {United States},
year = {2017},
month = {6}
}