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

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  • First Principles Study of Electronic Structure in アルファ BEDT TTF 2I3 at Ambient Pressure and with Uniaxial Strain
  • First-Principles Study of Electronic Structure in α-(BEDT-TTF)<sub>2</sub>I<sub>3</sub>at Ambient Pressure and with Uniaxial Strain
  • First-principles study of electronic structure in α-(BEDT-TTFET)2I3 at ambient pressure and with uniaxial strain

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Abstract

Within the framework of the density functional theory, we calculate the electronic structure of α-(BEDT-TTF)2I3 at 8 K 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 T2 dependence at low temperatures, which may explain the experimental findings not only qualitatively but also quantitatively.

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