Ab Initio Electronic Structure Calculation for Single-Component Molecular Conductor Au(tmdt)_2 (tmdt=Trimethylenetetrathiafulvalenedithiolate)(Condensed Matter : Electronic Structure, Electrical, Magnetic and Optical Properties)

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概要

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• We have investigated the electronic structure of Au(tmdt)_2 (tmdt=trimethylenetetrathiafulvalene-dithiolate), which is a single-component conductor showing a magnetic phase transition around 100K, by ab initio plane-wave pseudopotential calculations. A single band crosses the Fermi level. This band and the next band below are a result of the strong hybridization between the two neighboring molecular levels near the Fermi level (SOMO and HOMO-1) and the system is more properly described as quarter-filled rather than half-filled in the strong correlation regime. The Fermi surface has corrugated-sheet-like parts nearly parallel to each other. Intraband generalized susceptibility suggests the presence of a nesting vector a^*/2 (a^* is one of the reciprocal lattice vectors). Spin-polarized calculation on the doubled unit cell along the a axis (a is a lattice vector) results in an antiferromagnetic order. The nesting is not perfect and Fermi-surface pockets remain in the magnetic phase. The implications of the present calculations with regard to experimental results are discussed.

• 一般社団法人日本物理学会の論文
• 2005-03-15

著者

• KOHYAMA Masanori

  Research Institute for Ubiquitous Energy Devices (UBIQEN)

• TERAKURA Kiyoyuki

  Creative Research Initiative "Sousei", Hokkaido University

• Tanaka Hisashi

  Nanotechnology Research Institute National Institute Of Advanced Industrial Science And Technology (

• Kobayashi Hayao

  Institute For Molecular Science

• Tokumoto Madoka

  Nanotechnology Research Institute National Institute Of Advanced Industrial Science And Technology

• Ishibashi Shoji

  Research Institute For Computational Sciences (rics) National Institute Of Advanced Industrial Scien

• Kobayashi Akiko

  Research Center For Spectrochemistry Graduate School Of Science The University Of Tokyo

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