Litvinchuk Alexander P, Valakh Mykhailo Ya
Texas Center for Superconductivity and Department of Physics, University of Houston, Houston, Texas 77204-5002, United States of America.
V Lashkaryov Institute of Semiconductors Physics, National Academy of Sciences of Ukraine, 252028 Kyiv, Ukraine.
J Phys Condens Matter. 2020 Aug 5;32(44). doi: 10.1088/1361-648X/aba720.
Lattice dynamic properties of the tetragonal modification of ZnPand CdPcrystals (space group P422, 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.
在密度泛函理论框架下，计算了ZnP和CdP晶体四方变体（空间群P422，编号92）的晶格动力学性质。理论结果表明，其与现有的拉曼散射和红外反射/透射实验数据吻合良好，这使得拉曼活性模式和红外活性模式能够被归属于特定的晶格本征模。证实了这些化合物振动光谱的几个显著特征源于晶体学单胞中四条磷螺旋链的存在。
