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arXiv · 2403.17987

Electro-optic properties from ab initio calculations in two-dimensional materials

Zhijun Jiang·Hongjun Xiang·Laurent Bellaiche·Charles Paillard
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Abstract

Electro-optic (EO) effects relate the change of optical constants by low-frequency electric fields. Thanks to the advent of Density Functional Perturbation Theory (DFPT), the EO properties of bulk three-dimensional (3D) materials can now be calculated in an ab initio way. However, the use of periodic boundary conditions in most Density Functional Theory codes imposes to simulate two-dimensional (2D) materials using slabs surrounded by a large layer of vacuum. The EO coefficients predicted from such calculations, if not rescaled properly, can severely deviate from the real EO properties of 2D materials. The present work discusses the issue and introduces the rescaling relationships allowing to recover the true EO properties.

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Zhijun Jiang, Hongjun Xiang, Laurent Bellaiche, Charles Paillard. 2024-03-25. Electro-optic properties from ab initio calculations in two-dimensional materials. https://doi.org/10.1103/physrevb.109.165414

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