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arXiv · 0911.2409

Electronic origin of the incommensurate modulation in the structure of phosphorus IV

Valentina F. Degtyareva
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Abstract

An incommensurate modulated structure was found recently in a light group V element phosphorous in the phase P-IV stable in the pressure range 107-137 GPa. We consider configurations of the Brillouin zone and Fermi sphere within a nearly-free-electron model in order to analyze the importance of these configurations for the crystal structure energy. For the phase P-IV with the base-centered orthorhombic structure, oC2, we consider a commensurate approximant with an 11-fold supercell along the c-axis and a modulation wave vector equal 3/11 which is close to the experimentally observed value of 0.267. Atomic shifts due to the modulation result in appearance of satellite reflections and hence in a formation of additional Brillouin zone planes. The stability of this structure is attributed to the lowering of the electronic band structure energy due to Brillouin zone - Fermi surface interactions.

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Valentina F. Degtyareva. 2009-11-12. Electronic origin of the incommensurate modulation in the structure of phosphorus IV. https://doi.org/10.1088/1742-6596%2F226%2F1%2F012019

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