First-Principles Study on the Stability and Electronic Structure of the Charge-Ordered Phase in <i>α</i>-(BEDT-TTF)<sub>2</sub>I<sub>3</sub>

First-Principles Study on the Stability and Electronic Structure of the Charge-Ordered Phase in <i>α</i>-(BEDT-TTF)<sub>2</sub>I<sub>3</sub>

We theoretically study the structural and electronic properties of a molecular conductor, <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mi>α</mi></semantics></math></inline-formula>-(B...

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Bibliographic Details
Main Authors:	Takao Tsumuraya, Hitoshi Seo, Tsuyoshi Miyazaki
Format:	Article
Language:	English
Published:	MDPI AG 2021-09-01
Series:	Crystals
Subjects:	molecular conductor first-principles calculation density-functional theory charge ordering hybrid functional electronic structure
Online Access:	https://www.mdpi.com/2073-4352/11/9/1109

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