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

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

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...

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Bibliographic Details
Main Authors:	Kiyoyuki Terakura, Shoji Ishibashi
Format:	Article
Language:	English
Published:	MDPI AG 2012-08-01
Series:	Crystals
Subjects:	single-component molecular conductor Cu(tmdt)2 electronic structure first-principles calculation antiferromagnetic state
Online Access:	http://www.mdpi.com/2073-4352/2/3/1210

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