Polar Metallocenes.

Crystalline polar metallocenes are potentially useful active materials as piezoelectrics, ferroelectrics, and multiferroics. Within density functional theory (DFT), we computed structural properties, energy differences for various phases, molecular configurations, and magnetic states, computed polarizations for different polar crystal structures, and computed dipole moments for the constituent molecules with a Wannier function analysis. Of the systems studied, Mn2(C9H9N)2 is the most promising as a multiferroic material, since the ground state is both polar and ferromagnetic. We found that the predicted crystalline polarizations are 30⁻40% higher than the values that would be obtained from the dipole moments of the isolated constituent molecules, due to the local effects of the self-consistent internal electric field, indicating high polarizabilities.

Bi2Te3: implications of the rhombohedral k-space texture on the evaluation of the in-plane/out-of-plane conductivity anisotropy.

Different computational scheme for calculating surface integrals in anisotropic Brillouin zones are compared. An example of the transport distribution function (plasma frequency) of the thermoelectric material Bi(2)Te(3) near the band edges is discussed. The layered structure of the material together with the rhombohedral symmetry causes a strong anisotropy of the transport distribution function for the directions in the basal plane (in-plane) and perpendicular to the basal plane (out-of-plane). It is shown that a thorough reciprocal space integration is necessary to reproduce the in-plane/out-of-plane anisotropy. A quantitative comparison can be made at the band edges, where the transport anisotropy is given in terms of the anisotropic mass tensor.