TY - JOUR A2 - Choudhary, Ram N. P. AU - Li, Si-Hua AU - Hu, Cui-E AU - Wang, Xiao-Lu AU - Cheng, Yan PY - 2021 DA - 2021/02/17 TI - First-Principles Study of Structure, Elastic Properties, and Thermal Conductivity of Monolayer Calcium Hydrobromide SP - 6619252 VL - 2021 AB - In recent years, some laboratories have been able to prepare calcium hydrobromide (CaHBr) by melting hydride and anhydrous bromide or metal and bromide in a hydrogen atmosphere at 900°C and have studied some of its properties. But there are few theoretical studies, especially the theoretical studies of monolayer CaHBr. We use the first-principles method to calculate the structure, elastic properties, and lattice thermal conductivity of the monolayer CaHBr based on the Boltzmann transport equation. We obtain a stable crystal structure by the optimization of monolayer CaHBr. By calculating the elastic constant of monolayer CaHBr, its mechanical stability is proved, and the elastic limit of monolayer CaHBr is obtained by biaxial tensile strain on monolayer CaHBr. And the corresponding phonon spectra show no imaginary frequency, indicating the dynamic stability of the monolayer CaHBr. By the ShengBTE code, we calculate the lattice thermal conductivity of the monolayer CaHBr, the iterative solution of BTE and RTA at 300 K–1200 K is obtained, and the lattice thermal conductivity at room temperature is κ.. ι BTE. = 2.469 W. / m ⋅ K. 和 κ.. ι RTA = 2.201 W. / m ⋅ K. ， 分别。可以看出，单层CAHBR的晶格导热率低。并且通过分析声子谱，散射速率和声子的平均自由路径，单层CAHBR的晶格导热率主要取决于声学模式。我们希望本研究可以为单层CAHBR的实验和实际应用提供理论指导。SN - 1687-8108 UR - https://doi.org/10.1155/2021/6619252 do - 10.1155 / 2021/6619252 jf - 炼细物理物理Pb - Hindawi Kw - ER -