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

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.

arXiv comment7 pages,12 figures

References in corpus (17)

• Maximally-localized generalized Wannier functions for composite energy bands
• Maximally-localized Wannier functions for entangled energy bands
• Electronic Properties of Disordered Two-Dimensional Carbon
• Pressure-Induced Zero-Gap Semiconducting State in Organic Conductor $\alpha$-(BEDT-TTF)${}_2$I${}_3$ Salt
• Tilted anisotropic Dirac cones in quinoid-type graphene and alpha-(BEDT-TTF)_2I_3
• First-Principles Study of Electronic Structure in $\alpha$-(BEDT-TTF)${}_2$I${}_3$ at Ambient Pressure and with Uniaxial Strain
• Observation of an anisotropic Dirac cone reshaping and ferrimagnetic spin polarization in an organic conductor
• Electronic Properties Close to Dirac Cone in Two-Dimensional Organic Conductor $\alpha$-(BEDT-TTF)${}_2$I${}_3$
• Insulating nature of strongly correlated massless Dirac fermions in an organic crystal
• Electric Conductivity of the Zero-gap Semiconducting State in Alpha-(BEDT-TTF)2I3 Salt
• Inter-Band Effects of Magnetic Field on Hall Conductivity in Multi Layered Massless Dirac Fermion System $\alpha$-(BEDT-TTF)${}_2$I${}_3$
• First-principles study of the effective Hamiltonian for Dirac fermions with spin-orbit coupling in two-dimensional molecular conductor $\alpha$-(BETS)${}_2$I${}_3$
• Role of acoustic phonons in exotic conductivity of two-dimensional Dirac electrons
• Effect of Coulomb Interaction on Seebeck Coefficient of Organic Dirac Electron System $\alpha$-(BEDT-TTF)${}_2$I${}_3$
• Anomalous conductivity of two-dimensional Dirac electrons in organic conductor under pressures
• Seebeck Coefficient of Two-dimensional Dirac Electrons in Organic Conductor under Pressure
• Plaquette chirality patterns for robust zero-gap states in $\alpha$-type organic conductor

Cited by in corpus (1)

• Spin-Orbit Coupling Effect on the Seebeck Coefficient in Dirac Electron Systems in $\alpha$-(BETS)${}_2$I${}_3$