First-Principles Study of Electronic Structure in $α$-(BEDT-TTF)$_2$I$_3$ at Ambient Pressure and with Uniaxial Strain

Hiori Kino; Tsuyoshi Miyazaki

doi:10.1143/JPSJ.75.034704

paper

First-Principles Study of Electronic Structure in $α$ -(BEDT-TTF) $_{2}$ I $_{3}$ at Ambient Pressure and with Uniaxial Strain

arXiv:cond-mat/0601063 · doi:10.1143/JPSJ.75.034704

Abstract

Within the framework of the density functional theory, we calculate the electronic structure of $α$ -(BEDT-TTF) $_{2}$ I $_{3}$ at 8K and room temperature at ambient pressure and with uniaxial strain along the $a$ - and $b$ -axes. We confirm the existence of anisotropic Dirac cone dispersion near the chemical potential. We also extract the orthogonal tight-binding parameters to analyze physical properties. An investigation of the electronic structure near the chemical potential clarifies that effects of uniaxial strain along the a-axis is different from that along the b-axis. The carrier densities show $T^{2}$ dependence at low temperatures, which may explain the experimental findings not only qualitatively but also quantitatively.

10 pages, 7 figures

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Charge Ordering in Organic ET Compounds

First-Principles Study of Electronic Structure in α-(BEDT-TTF)2​I3​ at Ambient Pressure and with Uniaxial Strain

Abstract

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First-Principles Study of Electronic Structure in $α$ -(BEDT-TTF) $_{2}$ I $_{3}$ at Ambient Pressure and with Uniaxial Strain