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Calculated vibration spectrum of monoclinic Cu 2 S n S e 3 in comparison with kesterite‐type Cu 2 Z n S n S e 4
Author(s) -
Postnikov Andrei V.,
Mortazavi Amiri Narjes B.
Publication year - 2013
Publication title -
physica status solidi (a)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.532
H-Index - 104
eISSN - 1862-6319
pISSN - 1862-6300
DOI - 10.1002/pssa.201200837
Subject(s) - monoclinic crystal system , tetragonal crystal system , vibration , kesterite , phonon , group (periodic table) , eigenvalues and eigenvectors , crystallography , siesta (computer program) , normal mode , spectral line , phase (matter) , condensed matter physics , materials science , molecular physics , chemistry , physics , crystal structure , quantum mechanics , ab initio quantum chemistry methods , band gap , molecule , czts
Frozen‐phonon calculations on structurally related tetragonal Cu 2 ZnSnSe 4 and monoclinic Cu 2 SnSe 3 reveal similarities in the shape and overall composition of vibration spectra, but also marked deviations in the frequency and nature of certain modes. These deviations are often induced by different connectivity on the cation sublattice and can be traced to a specific structural motive. In the analysis of vibrations, a variety of projection schemes applied to phonon eigenvectors calculated within the density functional theory by the S IESTA method help to reveal different aspects in vibration modes, e.g ., strength of particular in‐phase atomic movements, or attribution of specific vibration modes to particular irreducible representations of the space group.