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| 主要な著者: | , , |
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| フォーマット: | Recurso digital |
| 言語: | |
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Zenodo
2026
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| 主題: | |
| オンライン･アクセス: | https://doi.org/10.5281/zenodo.7474009 |
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目次:
- <p>Simulation data and codes for "Theory and Discovery of Electrides", including:</p> <p>- [<a href="/api/files/b4f5e345-aa4a-4a11-a94b-f6d864c30286/DFT_inputs.tar.gz?versionId=c8b2237b-682d-466e-877d-6a750cf80ce2">DFT_inputs.tar.gz</a>] VASP inputs for Ca2N, Cs(crown-ether)2, Hf2Au, Na(Tripip222), Sr3CrN3 and hP4-Na.</p> <p>- [<a href="https://zenodo.org/api/files/b4f5e345-aa4a-4a11-a94b-f6d864c30286/Electride_descriptor.tar.gz">Electride_descriptor.tar.gz</a>] Codes to generate electride figure of merit using the electron localization function and charge densities obtained via DFT calculations.</p> <p>- [<a href="https://zenodo.org/api/files/b4f5e345-aa4a-4a11-a94b-f6d864c30286/High_throughput_screening.tar.gz">High_throughput_screening.tar.gz</a>] VASP inputs for high-throughput screening of electrides and results obtained using the electride descriptor, including location of the identified ELF maxima for each material, their associated ELF value and charge numbers.</p> <p>- [<a href="/api/files/b4f5e345-aa4a-4a11-a94b-f6d864c30286/PAW_PP_WFC_proj.tar.gz?versionId=56a62664-80e8-4a69-a007-f37f3732e3cf">PAW_PP_WFC_proj.tar.gz</a>] Codes to calculate projected band structures using PAW pseudo partial waves with VASP.</p> <p>- [<a href="https://zenodo.org/api/files/b4f5e345-aa4a-4a11-a94b-f6d864c30286/Atomic_WFC_fit.tar.gz">Atomic_WFC_fit.tar.gz</a>] Codes to perform linear combination of atomic orbitals of a crystal structure using atomic wavefunctions from VASP's PAW dataset (PBE version 5.4).</p>