First-Principles Study on the Stability and Electronic Structure of the Charge-Ordered Phase in α-(BEDT-TTF)2I3
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DOI: 10.3390/cryst11091109
Abstract: We theoretically study the structural and electronic properties of a molecular conductor, α-(BEDT-TTF)2I3, using first-principles density-functional theory calculations, especially in its low-temperature charge-ordered state at ambient pressure. We apply a hybrid functional approach and compare… read more here.
Keywords: ttf 2i3; charge; bedt ttf; first principles ... See more keywords