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Barium Peroxide: a Simple Test Case for First‐Principles Investigations on the Temperature Dependence of Solid‐State Vibrational Frequencies
Author(s) -
Stoffel Ralf Peter,
Dronskowski Richard
Publication year - 2012
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/zaac.201200163
Subject(s) - peroxide , raman spectroscopy , barium , ab initio , wavenumber , chemistry , volume (thermodynamics) , vibration , density functional theory , thermodynamics , phonon , ab initio quantum chemistry methods , computational chemistry , materials science , molecular physics , molecule , condensed matter physics , physics , quantum mechanics , inorganic chemistry , organic chemistry
Abstract The vibrational properties of barium peroxide, BaO 2 , were investigated by phonon calculations based on density‐functional theory and the ab initio force‐constant method. In order to reproduce the correct wavenumber of the peroxide vibration at finite temperatures, its volume dependence together with the calculated volume expansion was taken into account. Using this approximation we found a quantitative agreement of the calculated value with experimental data observed by Raman spectroscopy.