Temperature-dependent Electronic Spectral Functions from Band-Structure Unfolding
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arXiv
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| Auteurs principaux: | , , , , , , , |
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| Format: | Preprint |
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2024
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| _version_ | 1866917830517063680 |
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| author | Quan, Jingkai Zhang, Min-Ye Rybin, Nikita Zacharias, Marios Ren, Xinguo Jiang, Hong Scheffler, Matthias Carbogno, Christian |
| author_facet | Quan, Jingkai Zhang, Min-Ye Rybin, Nikita Zacharias, Marios Ren, Xinguo Jiang, Hong Scheffler, Matthias Carbogno, Christian |
| contents | The electronic band structure, describing the periodic dependence of electronic quantum states on lattice momentum in reciprocal space, is a fundamental concept in solid-state physics. However, it's only well-defined for static nuclei. To account for thermodynamic effects, this concept must be generalized by introducing the temperature-dependent spectral function, which characterizes the finite-width distributions of electronic quantum states at each reciprocal vector. Many-body perturbation theory can compute spectral functions and associated observables, but it approximates the dynamics of nuclei and its coupling to the electrons using the harmonic approximation and linear-order electron-phonon coupling elements, respectively. These approximations may fail at elevated temperatures or for mobile atoms. To avoid inaccuracies, the electronic spectral function can be obtained non-perturbatively, capturing higher-order couplings between electrons and vibrational degrees of freedom. This process involves recovering the representation of supercell bands in the first Brillouin zone of the primitive cell, a process known as unfolding. In this contribution, we describe the implementation of the band-structure unfolding technique in the electronic-structure theory package FHI-aims and the updates made since its original development. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2411_04951 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Temperature-dependent Electronic Spectral Functions from Band-Structure Unfolding Quan, Jingkai Zhang, Min-Ye Rybin, Nikita Zacharias, Marios Ren, Xinguo Jiang, Hong Scheffler, Matthias Carbogno, Christian Materials Science The electronic band structure, describing the periodic dependence of electronic quantum states on lattice momentum in reciprocal space, is a fundamental concept in solid-state physics. However, it's only well-defined for static nuclei. To account for thermodynamic effects, this concept must be generalized by introducing the temperature-dependent spectral function, which characterizes the finite-width distributions of electronic quantum states at each reciprocal vector. Many-body perturbation theory can compute spectral functions and associated observables, but it approximates the dynamics of nuclei and its coupling to the electrons using the harmonic approximation and linear-order electron-phonon coupling elements, respectively. These approximations may fail at elevated temperatures or for mobile atoms. To avoid inaccuracies, the electronic spectral function can be obtained non-perturbatively, capturing higher-order couplings between electrons and vibrational degrees of freedom. This process involves recovering the representation of supercell bands in the first Brillouin zone of the primitive cell, a process known as unfolding. In this contribution, we describe the implementation of the band-structure unfolding technique in the electronic-structure theory package FHI-aims and the updates made since its original development. |
| title | Temperature-dependent Electronic Spectral Functions from Band-Structure Unfolding |
| topic | Materials Science |
| url | https://arxiv.org/abs/2411.04951 |