Abstract
Using first-principles calculations, we propose a novel metallic silicon hexaboride, Cmca-B6Si. This structure is dynamically and mechanically stable at ambient pressure. Furthermore, the formation energy of Cmca-B6Si is lower than those of synthesized Pnnm-SiB6 and SiB4, indicating that Cmca-B6Si is thermodynamically stable. The calculations of thermodynamic stability and structural inheritance indicate that Cmca-B6Si may be obtained by removing Li from the synthesized LiB6Si, that is, by imitating the preparation of Si24 and T-Graphene C4. The structure of Cmca-B6Si is a covalent three dimensional framework linked by B12 icosahedrons and Si atoms. The analysis of band structure and density of states reveals that Cmca-B6Si is metallic because of the partially occupied 2p and 3p electrons of B and Si atoms, respectively. The electron orbitals reveal that Cmca-B6Si has a novel two-dimensional metallicity. This study gives a fundamental investigation on the structural, phonon, and electronic properties of Cmca-B6Si.
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