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Electronic Structure of Phosphorus under High Pressure
Author(s) -
Nishikawa A.,
Niizeki K.,
Shindo K.
Publication year - 2001
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/1521-3951(200101)223:1<189::aid-pssb189>3.0.co;2-7
Subject(s) - pseudopotential , hexagonal crystal system , formalism (music) , hexagonal phase , phase transition , materials science , high pressure , simple (philosophy) , phosphorus , condensed matter physics , chemistry , thermodynamics , crystallography , physics , metallurgy , art , musical , philosophy , epistemology , visual arts
We have performed band structure calculations of high pressure phases of phosphorus within the local‐density‐functional formalism and the norm‐conserving pseudopotential method. The structural stability of the simple hexagonal phase of phosphorus has been studied, and the calculated transition pressure from the simple cubic phase to the simple hexagonal phase, the equation of states, and the c/a ratio are in good agreement with the measured results.