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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.
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
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 146; Journal Issue: 21; Journal ID: ISSN 0021-9606
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
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:
Alternate Identifier(s):
OSTI ID: 1365427