Recently, mathematical analysis clarified that sp2 hybridized carbon should have a three-dimensional crystal structure (K4) which can be regarded as a twin of the sp3 diamond crystal. In this study, various physical properties of the K4 carbon crystal, especially for the electronic properties, were evaluated by first principles calculations. Although the K4 crystal is in a metastable state, a possible pressure induced structural phase transition from graphite to K4 was suggested. Twisted π states across the Fermi level result in metallic properties in a new carbon crystal.
ASJC Scopus subject areas
- Physics and Astronomy(all)