Raman and infrared phonons in tetragonal ZnP2and CdP2crystals: a density functional study

Alexander P Litvinchuk; Mykhailo Ya Valakh

doi:10.1088/1361-648X/aba720

Raman and infrared phonons in tetragonal ZnP₂and CdP₂crystals: a density functional study

J Phys Condens Matter. 2020 Aug 5;32(44). doi: 10.1088/1361-648X/aba720.

Authors

Alexander P Litvinchuk¹, Mykhailo Ya Valakh²

Affiliations

¹ Texas Center for Superconductivity and Department of Physics, University of Houston, Houston, Texas 77204-5002, United States of America.
² V Lashkaryov Institute of Semiconductors Physics, National Academy of Sciences of Ukraine, 252028 Kyiv, Ukraine.

PMID: 32679574
DOI: 10.1088/1361-648X/aba720

Abstract

Lattice dynamic properties of the tetragonal modification of ZnP₂and CdP₂crystals (space group P4₁2₁2, no 92) are calculated within the density functional theory. Theoretical results are shown to compare favorably with available Raman scattering and infrared reflection/transmission experimental data, which allows assignment of Raman-and infrared-active modes to the specific lattice eigenmodes. It is confirmed that several distinct features of vibrational spectra of these compounds steam from the presence of four phosphorous spiraling chains within crystallographic unit cell.

Keywords: lattice dynamics; phonons; pnictides.