First-principles electronic-band calculations on organic conductors

Sci Technol Adv Mater. 2009 Jul 6;10(2):024311. doi: 10.1088/1468-6996/10/2/024311. eCollection 2009 Apr.

Abstract

Predicting electronic-band structures is a key issue in understanding the properties of materials or in materials design. In this review article, application examples of first-principles calculations, which are not based on adjustable empirical parameters, to study electronic structures of organic conductors are described.

Keywords: electronic structure; first-principles calculation; organic conductor.

Publication types

  • Review