Ab initio electron-phonon interactions using atomic orbital wave functions

被引:48
作者
Agapito, Luis A. [1 ]
Bernardi, Marco [1 ]
机构
[1] CALTECH, Dept Appl Phys & Mat Sci, Pasadena, CA 91125 USA
基金
美国国家科学基金会;
关键词
PERTURBATION-THEORY; PSEUDOPOTENTIALS;
D O I
10.1103/PhysRevB.97.235146
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
The interaction between electrons and lattice vibrations determines key physical properties of materials, including their electrical and heat transport, excited electron dynamics, phase transitions, and superconductivity. We present an ab initio method that employs atomic orbital (AO) wave functions to compute the electron-phonon (e-ph) interactions in materials and interpolate the e-ph coupling matrix elements to fine Brillouin zone grids. We detail the numerical implementation of such AO-based e-ph calculations, and benchmark them against direct density functional theory calculations and Wannier function (WF) interpolation. The key advantages of AOs over WFs for e-ph calculations are outlined. Since AOs are fixed basis functions associated with the atoms, they circumvent the need to generate a material-specific localized basis set with a trial-and-error approach, as is needed in WFs. Therefore, AOs are ideal to compute e-ph interactions in chemically and structurally complex materials for which WFs are challenging to generate, and are also promising for high-throughput materials discovery. While our results focus on AOs, the formalism we present generalizes e-ph calculations to arbitrary localized basis sets, with WFs recovered as a special case.
引用
收藏
页数:13
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