Vibrational spectroscopy of orthorhombic Cu 2 ZnSiS 4 single crystal: Low-temperature polarized Raman scattering and first principle calculations

• DOI: 10.1016/j.vibspec.2017.01.005
• Publication Date: 2017-01-25T12:50:54Z
• Authors: M. Ya. Valakh; V.O. Yukhymchuk; I.S. Babichuk; Ye. O. Havryliuk; O.V. Parasyuk; L.V. Piskach; A.P. Litvinchuk
• Keywords: Orthorhombic crystal system; Lattice (music)

Abstract Single crystals of orthorhombic wurtzstannite Cu2ZnSiS4 (space group Pmn21 or C 2 υ 7 ) were synthesized by the chemical vapor transport method. Lattice dynamics of these crystals is studied experimentally by the low temperature polarized Raman scattering. Mode assignment to the specific lattice eigenmodes is performed based on a detail comparison with the results of density functional lattice dynamics calculations. Good agreement between theoretical and experimental mode frequencies is established.