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Role of layer packing for the electronic properties of the organic superconductor (BEDT−TTF)2Ag(CF3)4(TCE)

Michaela Altmeyer, Roser Valentí, Harald O. Jeschke

DOI 10.1103/PhysRevB.91.245137 · Physical Review B

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Abstract

The charge-transfer compound (BEDT−TTF)2Ag(CF3)4(TCE) crystallizes in three polymorphs with different alternating layers: While a phase with a κ packing motif has a low superconducting transition temperature of Tc=2.6K, two phases with higher Tc of 9.5 and 11 K are multilayered structures consisting of α′ and κ layers. We investigate these three systems within density functional theory and find that the α′ layer shows different degrees of charge order for the two κ−α′ systems and directly influences the electronic behavior of the conducting κ 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.

Source-reported materials — not catalogue approval

FormulaReported Tc (K)Pressure (GPa)Type
(BEDT-TTF)2Ag(CF3)4(TCE)

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2.6Pressure not reportedunknown
(BEDT-TTF)2Ag(CF3)4(TCE)

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Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.

9.5Pressure not reportedunknown
(BEDT-TTF)2Ag(CF3)4(TCE)

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Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.

11Pressure not reportedunknown

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