期刊
JOURNAL OF CHEMICAL PHYSICS
卷 146, 期 21, 页码 -出版社
AIP Publishing
DOI: 10.1063/1.4984581
关键词
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资金
- U.S. Department of Energy, Office of Science, Basic Energy Sciences [DE-FG02-07ER46434]
- National Science Foundation [DGE 1144085]
- NSF MRSEC [DMR-1121053]
- DOD High Performance Computing Modernization Program at Air Force Research Laboratory [ONRDC36953418]
- NSF [CNS-0960316]
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. Published by AIP Publishing.
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