Strucrural Stability and Band Structure of the Mentallic Phase of Phosphorus

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概要

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• The total energies of the rhombohedral A7 and the simple cubic (SC) phases ofphosphorus are calculated within the local-density-functional formalism by using thenorm-conserving pseudopotential. The calculated results successfully explain thephase transition from the A7 phase to the SC one under pressure. The calculated elec-ironic structure of the metallic SC phase reveals that the bonding in this phase has anappreciable amount of covalency. It is also found that the stabilization of the SCstructure under high pressure is due to be fact that the contribution of the elec-trostatic energy to the total energy increases on the compression. Moreover, it isshown that the absence of the core d-orbitals of a phosphorus atom is very importantin explaining the difference between phosphorus and other VB-elements in the phasetransition under pressure.[A7 structure, simple cubic structure, metallic phase of phosphorus, covalency, ll Peierls' instability, nesting of the Fermi surface, core d-orbitalsl

• 社団法人日本物理学会の論文
• 1988-03-15

著者

• SASAKI Taizo

  Department of Physics,Tohoku University

• MORITA Akira

  Department of Electronic Engineering,Iwate University

• NIIZEKI Komajiro

  Department of Physics,Graduate School of Science,Tohoku University

• Niizeki Komajiro

  Department Of Physics Faculty Of Science Tohoku University

• Sasaki Taizo

  Department Of Physics College Of General Education:institute Of Science And Technology University Of

• Sasaki Taizo

  Department Of Physics Tohoku University

• SHINDO Koichi

  College of Humanities and Social Science, Iwate University

• Shindo Koichi

  College Of Humanities And Social Science

• Morita Akira

  Department Of Basic Science Ishinomaki Senshu University

• Morita Akira

  Department Of Electronic Engineering Iwate University

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