Density Functional Theory Simulations of Skaergaardite (CuPd) with a Self-Consistent Hubbard U-Correction
The electronic and phonon bands of Skaergaardite are investigated using density functional theory (DFT) as implemented in Quantum ESPRESSO. Skaergaardite is a copper palladium mineral (CuPd) found in the Skaergaard intrusion with a CsCl-type (B2) structure. Due to its porous structure, it presents a...
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| Principais autores: | , |
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| Formato: | Artigo |
| Idioma: | Inglês |
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MDPI AG
2025-04-01
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| coleção: | Chemistry |
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| Acesso em linha: | https://www.mdpi.com/2624-8549/7/2/56 |
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