ELECTRON-POSITRON MOMENTUM DENSITY IN TTF-TCNQ

Citation
S. Ishibashi et al., ELECTRON-POSITRON MOMENTUM DENSITY IN TTF-TCNQ, Physical review. B, Condensed matter, 55(4), 1997, pp. 2048-2055
Citations number
27
Categorie Soggetti
Physics, Condensed Matter
ISSN journal
01631829
Volume
55
Issue
4
Year of publication
1997
Pages
2048 - 2055
Database
ISI
SICI code
0163-1829(1997)55:4<2048:EMDIT>2.0.ZU;2-W
Abstract
We present measurements of the positron two-dimensional angular correl ation of annihilation radiation (2D-ACAR) in TTF-TCNQ. We report also theoretical simulations of the 2D-ACAR in which the electron wave func tions were expressed as TTF or TCNQ molecular orbitals obtained from s elf-consistent quantum chemical calculations. The positron wave functi on was calculated taking the charge transfer from TTF to TCNQ as a par ameter. The best agreement with the experiment is obtained for a charg e transfer of 0.7 electrons from the TTF to the TCNQ molecules. This i s larger than the value of 0.55 obtained from a study of the Kohn anom aly. We investigate also the shape and position of the Fermi surface a nd conclude that a simple planar Fermi surface is consistent with our measurements.