Tuning and interpretation of electronic transport properties with m*2T

Electronic transport coefficients such as the electrical conductivity, the termo-power, and the charge carrier concentration are routinely measured in a variety of application areas such as electronics or thermoelectric power-generation and cooling. Using fitting procedures, those measurements are used to infer microscopic features of the samples. The code m*2T facilitates the estimation of electronic structure parameters such as the effective masses and band energies improving the current approach by increasing the complexity of the band structure representation. The software is designed with a server-client architecture to enhance performance and scalability. The server is implemented in the Julia programming language. We illustrate the design and the efficiency of the code with selected applications, which are relevant to the optimization of thermoelectric materials.

电子输运系数，包括电导率（electrical conductivity）、热电势（thermopower）与载流子浓度（charge carrier concentration），在电子学、热电发电与制冷等诸多应用领域中被常规测量。借助拟合流程，可通过上述测量数据推断样品的微观特征。代码m*2T可用于估算有效质量、能带能量等电子结构参数，其通过提升能带结构表征的复杂度来优化现有研究方法。本软件采用客户端-服务器（server-client）架构设计，以提升性能与可扩展性，其中服务器端基于Julia编程语言实现。我们选取若干与热电材料优化相关的典型应用案例，演示了该代码的设计思路与运行效率。