期刊
PHYSICAL REVIEW B
卷 96, 期 2, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.96.024203
关键词
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资金
- Center for the Computational Design of Functional Layered Materials, an Energy Frontier Research Center - US Department of Energy, Office of Science, Basic Energy Sciences [DE-SC0012575]
- Office of Science of the US Department of Energy
- National Science Foundation [CNS-09-58854]
In addition to its technological relevance, silicon poses a challenge for first principles simulations because it undergoes a semiconductor-to-metal transition upon melting. Moreover, the resulting metallic liquid contains a mixture of metallic and covalent bonding. This coexistence of fundamentally different interactions is difficult to describe within approximate density functional methods, which oftentimes cannot accurately describe these two extremes simultaneously. We report an investigation of the structure, dynamics, and thermodynamics of liquid silicon using ab initio molecular dynamics simulations with three density functional approximations: the local density approximation, the Perdew-Burke-Ernzerhof generalized gradient approximation, and the strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation. We demonstrate that SCAN describes this liquid with better accuracy than the other often-used functionals because it can simultaneously capture covalent and metallic bonding with similar high accuracy.
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