Houari Mohammed, Mesbah S, Lantri T, Bouadjemi B, Boucherdoud A, Khatar A, Akham A, Haid S, Achour B, Bentata S, Matougui M
University of Relizane 48000, Relizane, Algeria.
Laboratory of Technology and of Solids Properties, Abdelhamid Ibn Badis University of Mostaganem, 27000, Mostaganem, Algeria.
J Mol Model. 2024 Mar 22;30(4):110. doi: 10.1007/s00894-024-05903-6.
The study examines the physical characteristics of CoZrZ compounds using the Wien2k code and the Anisimov and Gunnarsson approach. Results show metallic attributes in CoZrBi and CoZrAs, while CoZrPb exhibits semi-metallic tendencies. Energy gap evaluations reveal significant infrared transitions, indicating altered electron mobility compensated by increased ultraviolet absorption. These compounds have potential in space solar energy applications due to UV light absorption capabilities, especially in Co2ZrPb. The study also identifies optical phenomena like "super-luminescence" and plasmatic oscillations.
The study uses computational techniques like Wien2k calculation code and Hubbard parameter calculations to investigate CoZrPb, a compound with potential for space energy applications. Energy gap assessments are conducted using GGA and mBJ-GGA methods. The study also analyzes the optical behavior of the compounds, including infrared and ultraviolet absorption. The BoltzTraP code is used for thermoelectric investigations, revealing a P-type charge carrier predominance in CoZrPb. This comprehensive approach provides valuable insights into electrical conductivity and thermoelectric properties.
本研究使用Wien2k代码以及阿尼西莫夫和贡纳松方法研究了CoZrZ化合物的物理特性。结果表明，CoZrBi和CoZrAs具有金属属性，而CoZrPb呈现出半金属倾向。能隙评估显示出显著的红外跃迁，这表明电子迁移率发生了变化，而紫外吸收增加起到了补偿作用。由于具有紫外光吸收能力，这些化合物在空间太阳能应用中具有潜力，尤其是Co2ZrPb。该研究还识别出了诸如“超发光”和等离子体振荡等光学现象。
本研究使用Wien2k计算代码和哈伯德参数计算等计算技术来研究CoZrPb，这是一种具有空间能源应用潜力的化合物。使用广义梯度近似（GGA）和改进的贝克-约翰逊广义梯度近似（mBJ-GGA）方法进行能隙评估。该研究还分析了化合物的光学行为，包括红外和紫外吸收。使用BoltzTraP代码进行热电研究，结果表明CoZrPb中P型电荷载流子占主导地位。这种综合方法为电导率和热电性能提供了有价值的见解。
