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Session A21 - Charge Density Waves I: General.
MIXED session, Monday morning, March 18
Room 263, America's Center
The electronic structure and Peierls distortion of the charge density wave halogen-bridged transition-metal linear chain compounds Pt_2X_6(NH_3)_4 (in short PtX systems), where X= Cl, Br, or I, are studied within the local density approximation by means of the newly developed Car-Parrinello Projector Augmented Wave molecular dynamics method (CP-PAW).( P. E. Blöchl, Phys. Rev B 50), 17953 (1994). Preliminary results of the relaxed Pt_2Br_6(NH_3)_4 compound show that the bond lengths and bond angles differ form experiment by a few percent, and that the dimerization is 50% smaller than experiment and much smaller than our previously calculated value without atomic relaxations.( [1] M. Alouani, J. W. Wilkins, R. C. Albers, J. M. Wills, Phys. Rev. Lett. 71), 1415 (1993). The trends of the dimerization and the energy band gap, and the strength of the electron-phonon coupling, for different halogen atom (Cl, Br, or I) are analyzed.
