期刊
EPL
卷 101, 期 5, 页码 -出版社
EPL ASSOCIATION, EUROPEAN PHYSICAL SOCIETY
DOI: 10.1209/0295-5075/101/57004
关键词
-
资金
- Office of Vehicle Technologies of the U.S. DOE [DE-AC02-05CH11231]
- Batteries for Advanced Transportation Technologies (BATT) Program [6951370]
- NSF [DGE-0654313]
- ARO [W911NF-12-1-0133]
- U.S. DOE-BES [DE-AC02-06CH11357]
Density functional calculations are used to investigate the electronic structure of two-dimensional 5d tantalum carbides with honeycomb-like lattice structures. We focus on changes in the low-energy bands near the Fermi level with dimensionality. We find that the Ta 5d states dominate, and the extended nature of the wave functions makes them weakly correlated. The carbide sheets are prone to long-range magnetic order and we evaluate their stability to enhanced electron-electron interactions through a Hubbard U correction. Lastly, we find that the splitting of the bands near the Fermi level caused by spin-orbit interaction decreases with increasing dimensionality. In the lowest-dimensionality (n - 1) case, the band splitting pushes a conduction band above the Fermi level and leads to a semi-metallic state. Copyright (C) EPLA, 2013
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据