Dataset relating to 'PDielec: The Calculation of Infrared and Terahertz Absorption for Powdered Crystals'

This data set includes ASCII data for all figures described in the paper entitled PDielec: The Calculation of Infrared and Terahertz Absorption for Powdered Crystals. All data was generated using the PDielec package. The Python package PDielec calculates the infrared absorption characteristics of a crystalline material supported in a non absorbing medium. PDielec post processes solid state quantum mechanical and molecular mechanical calculations of the phonons and dielectric response of the crystalline material. The package calculates the internal electric field arising from different particle morphologies and calculates the resulting shift in absorption frequency and intensity arising from the coupling between a phonon and the internal field. The theory of the approach is described, followed by a description of the implementation within PDielec. Finally a section providing several examples of its application is given.

本数据集包含题为《PDielec：粉末晶体红外与太赫兹吸收计算》的论文中所有图表对应的ASCII数据。所有数据均通过PDielec软件包生成。Python软件包PDielec可计算非吸收介质中负载的晶体材料的红外吸收特性。PDielec对晶体材料的声子（phonon）及介电响应的固态量子力学与分子力学计算结果进行后处理。该软件包可计算不同颗粒形态产生的内部电场，并求解声子与内部电场耦合导致的吸收频率偏移及强度变化。本论文先阐述了该方法的理论基础，随后介绍了其在PDielec中的实现方式，最后给出了若干应用实例章节。