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• W2621516100 abstract "High levels of doping in WO3 have been experimentally observed to lead to structural transformation towards higher symmetry phases. 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. 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." @default.
• W2621516100 created "2017-06-15" @default.
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• W2621516100 date "2017-06-07" @default.
• W2621516100 modified "2023-10-15" @default.
• W2621516100 title "Phase transformations upon doping in WO3" @default.
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• W2621516100 doi "https://doi.org/10.1063/1.4984581" @default.
• W2621516100 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/5656041" @default.
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