Dielectric-Dependent Range-Separated Hybrid Functional Calculations for Metal Oxides
Fuente:
arXiv
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| Autori principali: | , , |
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| Natura: | Preprint |
| Pubblicazione: |
2025
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| _version_ | 1866916620054560768 |
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| author | Zhan, Jiawei Govoni, Marco Galli, Giulia |
| author_facet | Zhan, Jiawei Govoni, Marco Galli, Giulia |
| contents | Recently, we introduced the screened-exchange range-separated hybrid (SE-RSH) functional to account for spatially dependent dielectric screening in complex materials. The SE-RSH functional has shown good performance in predicting the electronic properties of a large variety of semiconductors and insulators, and of heterogeneous systems composed of building blocks with large dielectric mismatch. Here, we assess the performance of SE-RSH for oxide materials, including antiferromagnetic transition-metal oxides. Through a comparison with other dielectric-dependent hybrid functionals, we demonstrate that SE-RSH yields improved predictions of dielectric constants and band gaps, bringing them into a closer agreement with experimental values. The functional also provides accurate values of magnetic moments of several oxides. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2502_13035 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Dielectric-Dependent Range-Separated Hybrid Functional Calculations for Metal Oxides Zhan, Jiawei Govoni, Marco Galli, Giulia Materials Science Recently, we introduced the screened-exchange range-separated hybrid (SE-RSH) functional to account for spatially dependent dielectric screening in complex materials. The SE-RSH functional has shown good performance in predicting the electronic properties of a large variety of semiconductors and insulators, and of heterogeneous systems composed of building blocks with large dielectric mismatch. Here, we assess the performance of SE-RSH for oxide materials, including antiferromagnetic transition-metal oxides. Through a comparison with other dielectric-dependent hybrid functionals, we demonstrate that SE-RSH yields improved predictions of dielectric constants and band gaps, bringing them into a closer agreement with experimental values. The functional also provides accurate values of magnetic moments of several oxides. |
| title | Dielectric-Dependent Range-Separated Hybrid Functional Calculations for Metal Oxides |
| topic | Materials Science |
| url | https://arxiv.org/abs/2502.13035 |