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Crystals 2012, 2(3), 1210-1221; doi:10.3390/cryst2031210

Electronic Structure of Cu(tmdt)2 Studied with First-Principles Calculations

Nanosystem Research Institute (NRI) “Research Initiative of Computational Sciences (RICS)”, National Institute of Advanced Industrial Science and Technology (AIST), 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568, Japan
Japan Advanced Institute of Science and Technology (JAIST), 1-1 Asahidai, Nomi, Ishikawa923-1292, Japan
Author to whom correspondence should be addressed.
Received: 13 April 2012 / Revised: 9 August 2012 / Accepted: 13 August 2012 / Published: 21 August 2012
(This article belongs to the Special Issue Molecular Conductors)
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We have studied the electronic structure of Cu(tmdt)2, a material related to single-component molecular conductors, by first-principles calculations. The total energy calculations for several different magnetic configurations show that there is strong antiferromagnetic (AFM) exchange coupling along the crystal a-axis. The electronic structures are analyzed in terms of the molecular orbitals near the Fermi level of isolated Cu(tmdt)2 molecule. This analysis reveals that the system is characterized by the half-filled pdσ(−) band whose intermolecular hopping integrals have strong one-dimensionality along the crystal a-axis. As the exchange splitting of the band is larger than the band width, the basic mechanism of the AFM exchange coupling is the superexchange. It will also be shown that two more ligand orbitals which are fairly insensitive to magnetism are located near the Fermi level. Because of the presence of these orbitals, the present calculation predicts that Cu(tmdt)2 is metallic even in its AFM state, being inconsistent with the available experiment. Some comments will be made on the difference between Cu(tmdt)2 and Cu(dmdt)2.
Keywords: single-component molecular conductor; Cu(tmdt)2; electronic structure; first-principles calculation; antiferromagnetic state single-component molecular conductor; Cu(tmdt)2; electronic structure; first-principles calculation; antiferromagnetic state
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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Ishibashi, S.; Terakura, K. Electronic Structure of Cu(tmdt)2 Studied with First-Principles Calculations. Crystals 2012, 2, 1210-1221.

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