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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>-(BEDT-TTF)<inline-formula><math xmlns="http://www.w3.org/1998/Math/Mat...

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Autori principali: Takao Tsumuraya, Hitoshi Seo, Tsuyoshi Miyazaki
Natura: Artigo
Lingua:Inglês
Pubblicazione: MDPI AG 2021-09-01
Serie:Crystals
Soggetti:
molecular conductor
first-principles calculation
density-functional theory
charge ordering
hybrid functional
electronic structure
Accesso online:https://www.mdpi.com/2073-4352/11/9/1109
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