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...

Full description

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

Internet

https://www.mdpi.com/2073-4352/11/9/1109

Similar Items