| Autor: |
Han, Zherui, Lee, Changkyun, Song, Jiawei, Wang, Haiyan, Bermel, Peter, Ruan, Xiulin |
| Rok vydání: |
2022 |
| Předmět: |
|
| Druh dokumentu: |
Working Paper |
| DOI: |
10.1103/PhysRevB.107.L201202 |
| Popis: |
From ultraviolet to mid-infrared region, light-matter interaction mechanisms in semiconductors progressively shift from electronic transitions to phononic resonances and are affected by temperature. Here, we present a parallel temperature-dependent treatment of both electrons and phonons entirely from first principles, enabling the prediction of full-spectrum optical responses. At elevated temperatures, $\textit{ab initio}$ molecular dynamics is employed to find thermal perturbations to electronic structures and construct effective force constants describing potential landscape. Four-phonon scattering and phonon renormalization are included in an integrated manner in this approach. As a prototype ceramic material, cerium dioxide (CeO$_2$) is considered in this work. Our first-principles calculated refractive index of CeO$_2$ agrees well with measured data from literature and our own temperature-dependent ellipsometer experiment. |
| Databáze: |
arXiv |
| Externí odkaz: |
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