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Lattice Dynamics of α‐Boron from ab‐initio Calculation and Raman Scattering under High Pressure
Author(s) -
Vast Nathalie,
Baroni S.,
Zerah G.,
Besson J. M.,
Polian A.,
Grimsditch M.,
Chervin J. C.
Publication year - 1996
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/pssb.2221980116
Subject(s) - raman spectroscopy , icosahedral symmetry , raman scattering , boron , ab initio , ab initio quantum chemistry methods , lattice (music) , x ray raman scattering , molecular physics , materials science , chemistry , atomic physics , crystallography , physics , optics , molecule , organic chemistry , acoustics
The Raman spectrum of icosahedral α‐boron presents a very sharp peak at 525cm −1 that was consistently rejected from the lattice modes but is still unexplained. New Raman scattering experiments under pressure are compared with ab‐initio lattice dynamics calculations. The very good agreement of the mode frequencies and their pressure coefficients yields unambiguous assignment of all observed features, including the 525 cm −1 line which is a highly harmonic librational mode of the icosahedron. This mode is also identified in the Raman spectrum of other icosahedral boron‐rich solids.