vasp压电系数的计算可以在那里学习
时间: 2024-05-24 08:13:08 浏览: 163
计算VASP压电系数的方法可以在以下文献中学习:
1. P. Ghosez, J. P. Michenaud, and X. Gonze, "Linear response study of the lattice dynamics and infrared spectra of barium titanate," Phys. Rev. B 58, 6224 (1998).
2. D. Vanderbilt, "Soft self-consistent pseudopotentials in a generalized eigenvalue formalism," Phys. Rev. B 41, 7892 (1990).
3. S. Baroni, S. de Gironcoli, A. Dal Corso, and P. Giannozzi, "Phonons and related crystal properties from density-functional perturbation theory," Rev. Mod. Phys. 73, 515 (2001).
4. X. Gonze and C. Lee, "Dynamical matrices, Born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory," Phys. Rev. B 55, 10355 (1997).
5. W. Li, J. Carrete, N. A. Katcho, and N. Mingo, "ShengBTE: A solver of the Boltzmann transport equation for phonons," Comput. Phys. Commun. 185, 1747 (2014).
这些文献提供了基于密度泛函理论和线性响应理论的压电系数计算方法。在学习之前,需要具备一定的量子力学、电子结构和固体物理等方面的基础知识。
阅读全文