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| Format: | Preprint |
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2025
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| Accès en ligne: | https://arxiv.org/abs/2512.12079 |
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| _version_ | 1866918318499168256 |
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| author | Huaman, Angiolo Rosas-Hernandez, Luis Enrique Barraza-Lopez, Salvador |
| author_facet | Huaman, Angiolo Rosas-Hernandez, Luis Enrique Barraza-Lopez, Salvador |
| contents | The second-order optical susceptibility of semiconductors $χ_{ijk}^{(2)}(-2ω;ω,ω)$ finds application in metrology, spectroscopy, telecommunications, material characterization, and quantum information. Pioneering calculations of $χ_{ijk}^{(2)}(-2ω;ω,ω)$ utilized non-orthogonal Gaussian orbitals centered at atoms. That formulation transitioned into plane-wave-based algorithms as time went by. As of late, nevertheless, multiple tools for calculating optical susceptibilities have recast the problem using Wannier ({\em i.e.}, {\em localized}) orbitals, making a comeback onto frameworks based on localized basis sets. Here, we present an approach for calculating $χ_{ijk}^{(2)}(-2ω;ω,ω)$ reliant on numerical pseudoatomic orbitals (PAOs) within perturbation theory in the velocity gauge. Its salient feature is a calculation of `Slater-Koster-like' two-center integrals of the momentum operator in between PAOs identified by symmetry. The approach was successfully tested on paradigmatic cubic silicon carbide (3C-SiC) and gallium arsenide, for which linear responses are contributed as well. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2512_12079 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Perturbative second-order optical susceptibility of bulk materials: a symmetry-enforced return to non-orthogonal localized basis sets Huaman, Angiolo Rosas-Hernandez, Luis Enrique Barraza-Lopez, Salvador Materials Science The second-order optical susceptibility of semiconductors $χ_{ijk}^{(2)}(-2ω;ω,ω)$ finds application in metrology, spectroscopy, telecommunications, material characterization, and quantum information. Pioneering calculations of $χ_{ijk}^{(2)}(-2ω;ω,ω)$ utilized non-orthogonal Gaussian orbitals centered at atoms. That formulation transitioned into plane-wave-based algorithms as time went by. As of late, nevertheless, multiple tools for calculating optical susceptibilities have recast the problem using Wannier ({\em i.e.}, {\em localized}) orbitals, making a comeback onto frameworks based on localized basis sets. Here, we present an approach for calculating $χ_{ijk}^{(2)}(-2ω;ω,ω)$ reliant on numerical pseudoatomic orbitals (PAOs) within perturbation theory in the velocity gauge. Its salient feature is a calculation of `Slater-Koster-like' two-center integrals of the momentum operator in between PAOs identified by symmetry. The approach was successfully tested on paradigmatic cubic silicon carbide (3C-SiC) and gallium arsenide, for which linear responses are contributed as well. |
| title | Perturbative second-order optical susceptibility of bulk materials: a symmetry-enforced return to non-orthogonal localized basis sets |
| topic | Materials Science |
| url | https://arxiv.org/abs/2512.12079 |