Chemical-Strain Induced Tilted Dirac Nodes in (BEDT-TTF)${}_2$X${}_3$ (X = I, Cl, Br, F) Based Charge-Transfer Salts

Abstract

The identification of novel multifunctional Dirac materials has been an ongoing effort. In this connection quasi 2-dimensional (BEDT-TTF)-based charge transfer salts are widely discussed. Here, we report about the electronic structure of $\alpha$-(BEDT-TTF)${}_2$I${}_3$ and $\kappa$-(BEDT-TTF)${}_2$I${}_3$ under a hypothetical substitution of iodine with the halogens bromine, chlorine and fluorine. The decreasing size of the anion layer corresponds to applying chemical strain which increases tremendously in the case of (BEDT-TTF)${}_2$F${}_3$. We performed structural optimization and electronic structure calculations in the framework of density functional theory, incorporating, first, the recently developed strongly constrained and appropriately normed semilocal density functional SCAN, and, second, van der Waals corrections to the PBE exchange correlation functional by means of the dDsC dispersion correction method. In the case of $\alpha$-(BEDT-TTF)${}_2$F${}_3$ the formation of over-tilted Dirac-type-II nodes within the quasi 2-dimensional Brillouin zone can be found. For $\kappa$-(BEDT-TTF)${}_2$F${}_3$, the recently reported topological transition within the electronic band structure cannot be revealed.

arXiv comment7 pages, 5 figures

References in corpus (20)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Type-II Weyl Semimetals
• Dirac semimetal in three dimensions
• Topological quantum chemistry
• Dirac materials
• Dirac Cone Protected by Non-Symmorphic Symmetry and 3D Dirac Line Node in ZrSiS
• Tilted anisotropic Dirac cones in quinoid-type graphene and alpha-(BEDT-TTF)_2I_3
• Double Dirac Semimetals in Three Dimensions
• Charge Ordering in alpha-(BEDT-TTF)2I3 by synchrotron x-ray diffraction
• Black hole and Hawking radiation by type-II Weyl fermions
• Filling-Enforced Gaplessness in Band Structures of the 230 Space Groups
• Observation of an anisotropic Dirac cone reshaping and ferrimagnetic spin polarization in an organic conductor
• Spin-Orbit Semimetals in the Layer Groups
• Topological crystalline semimetals in non-symmorphic lattices
• Global band topology of simple and double Dirac-point (semi-)metals
• Insulating nature of strongly correlated massless Dirac fermions in an organic crystal
• Tilted disordered Weyl semimetals
• Three-dimensional organic Dirac-line materials due to nonsymmorphic symmetry: a data mining approach
• Data Mining for Three-Dimensional Organic Dirac Materials: Focus on Space Group 19
• Structural and electronic properties of $\alpha ,\beta$-(BEDT-TTF)${}_2$I${}_3$ and $\kappa$-(BEDT-TTF)${}_2$X${}_3$ (X=I,F,Br,Cl) organic charge transfer salts

Cited by in corpus (9)

• Materials Informatics for Dark Matter Detection
• Optical absorption in two-dimensional materials with tilted Dirac cones
• Synthetic non-Abelian gauge fields and gravitomagnetic effects in tilted Dirac cone systems
• Optical valley separation in two-dimensional semimetals with tilted Dirac cones
• Mapping borophene onto graphene: Quasi-exact solutions for guiding potentials in tilted Dirac cones
• Identification of strongly interacting organic semimetals
• Tilted Dirac superconductor at quantum criticality: Restoration of Lorentz symmetry
• Smart Holes: Analogue black holes with the right temperature and entropy
• Designer gapped and tilted Dirac cones in lateral graphene superlattices