Role of layer packing for the electronic properties of the organic superconductor (BEDT-TTF)$_2$Ag(CF$_3$)$_4$(TCE)
| Autor: | Altmeyer, Michaela, Valenti, Roser, Jeschke, Harald O. |
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| Rok vydání: | 2015 |
| Předmět: | |
| Zdroj: | Phys. Rev. B 91, 245137 (2015) |
| Druh dokumentu: | Working Paper |
| DOI: | 10.1103/PhysRevB.91.245137 |
| Popis: | The charge transfer compound (BEDT-TTF)$_2$Ag(CF$_3$)$_4$(TCE) crystallizes in three polymorphs with different alternating layers: While a phase with a $\kappa$ packing motif has a low superconducting transition temperature of $T_c=2.6$ K, two phases with higher $T_c$ of $9.5$ and $11$ K are multi-layered structures consisting of $\alpha'$ and $\kappa$ layers. We investigate these three systems within density functional theory and find that the $\alpha'$ layer shows different degrees of charge order for the two $\kappa$-$\alpha'$ systems and directly influences the electronic behavior of the conducting $\kappa$ layer. We discuss the origin of the distinct behavior of the three polymorphs and propose a minimal tight-binding Hamiltonian for the description of these systems based on projective molecular Wannier functions. Comment: 8 pages, 12 figures |
| Databáze: | arXiv |
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