Molecular arrangement and electronic band structure of θ-(BEDT-TTF)2CsZn(SCN)4 controlled by uniaxial compression

Using the uniaxial strain method, the lattice parameters and the atomic positions of the quasi-two-dimensional organic con-ductor θ-(BEDT-TTF)2CsZn(SCN)4 were measured at room temperature with piston pressures up to 10 kbar applied parallel to thec-axis in the conducting plane. The lattice parameterc was predominantlyreduced with increasing the piston pressure although asmall Poisson’s eect occurred in the parametera. Band calculation showed that the transfer integrals under the uniaxial com-pression bythe piston pressure of 10 kbar became similar to those ofh-(BEDT-TTF)2 RbZn(SCN)4. This result is consistent withthat of transport measurements reported alreadyand suggests that a charge disproportionation, which has been observed in theRbZn-compound, occurs also in the present compound under the uniaxial compressive strain. KCI Citation Count: 5