Ab initio electron-phonon interactions using atomic orbital wave functions
- California Inst. of Technology (CalTech), Pasadena, CA (United States)
The interaction among 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 illustrate 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 prime 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. Although our findings focus on AOs, the formalism we present generalizes e-ph calculations to arbitrary localized basis sets, with WFs recovered as a special case.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
- Sponsoring Organization:
- USDOE Office of Science (SC); National Science Foundation (NSF)
- Grant/Contract Number:
- ACI-1642443; ACI-1548562; AC02-05CH11231
- OSTI ID:
- 1544263
- Alternate ID(s):
- OSTI ID: 1457479
- Journal Information:
- Physical Review B, Vol. 97, Issue 23; ISSN 2469-9950
- Publisher:
- American Physical Society (APS)Copyright Statement
- Country of Publication:
- United States
- Language:
- English
Web of Science
First-principles calculations of charge carrier mobility and conductivity in bulk semiconductors and two-dimensional materials
|
journal | February 2020 |
Spin-phonon relaxation times in centrosymmetric materials from first principles
|
journal | January 2020 |
| First-principles calculations of charge carrier mobility and conductivity in bulk semiconductors and two-dimensional materials | text | January 2019 |
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