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arXiv · 2404.05914

Seebeck Effect of Dirac Electrons in Organic Conductors under Hydrostatic Pressure Using a Tight-Binding Model Derived from First Principles

Yoshikazu Suzumura·Takao Tsumuraya·Masao Ogata
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Abstract

The Seebeck coefficient is examined for two-dimensional Dirac electrons in the three-quarter filled organic conductor alpha-(BEDT-TTF)_2I_3 under hydrostatic pressure, where the Seebeck coefficient is proportional to the ratio of the thermoelectric conductivity to the electrical conductivity. We present an improved tight-binding model in two dimensions with transfer energies determined from first-principles density functional theory calculations with an experimentally determined crystal structure. The temperatutre dependence of the Seebeck coefficient is calculated by adding impurity and electron-phonon scatterings. Noting a zero-gap state due to the Dirac cone, which results in a competition from contributions between the conduction and valence bands, we show positive S_x and S_y at finite temperatures and analyze them in terms of spectral conductivity. The relevance of the calculated S_x (perpendicular to the molecular stacking axis) to the experiment is discussed.

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Yoshikazu Suzumura, Takao Tsumuraya, Masao Ogata. 2024-04-09. Seebeck Effect of Dirac Electrons in Organic Conductors under Hydrostatic Pressure Using a Tight-Binding Model Derived from First Principles. https://doi.org/10.7566/jpsj.93.054704

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