New Metallic Carbon Crystal
New Metallic Carbon Crystal
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DOI：
10.1103/physrevlett.102.055703
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发表时间：
2009-02-06
影响因子：
8.6
通讯作者：
Adschiri, Tadafumi
中科院分区：
文献类型：
--
作者：
Itoh, Masahiro;Kotani, Motoko;Adschiri, Tadafumi
最近，数学分析阐明了sp（2）杂化碳应该具有三维晶体结构（K-4），其可以被视为sp（3）金刚石晶体的孪生体。在这项研究中，各种物理性质的K-4碳晶体，特别是电子性质，进行了评估的第一性原理计算。虽然K-4晶体处于亚稳态，但提出了从石墨到K-4的可能的压力诱导结构相变。费米能级上的扭曲π态导致了新碳晶体的金属特性。
Recently, mathematical analysis clarified that sp(2) hybridized carbon should have a three-dimensional crystal structure (K-4) which can be regarded as a twin of the sp(3) diamond crystal. In this study, various physical properties of the K-4 carbon crystal, especially for the electronic properties, were evaluated by first principles calculations. Although the K-4 crystal is in a metastable state, a possible pressure induced structural phase transition from graphite to K-4 was suggested. Twisted pi states across the Fermi level result in metallic properties in a new carbon crystal.