A noncollinear density functional theory ansatz for the phononic and thermodynamic properties of $α$-Pu
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arXiv
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| Auteurs principaux: | , , , , , , , , |
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| Format: | Preprint |
| Publié: |
2024
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| _version_ | 1866913359903850496 |
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| author | Muñoz, Alexander R. Phelan, W. Adam Cook, Matthew S. Chappell, Greta L. Tobash, Paul H. Arellano, David C. Prada, Derek V. Jones, Travis E. Rudin, Sven P. |
| author_facet | Muñoz, Alexander R. Phelan, W. Adam Cook, Matthew S. Chappell, Greta L. Tobash, Paul H. Arellano, David C. Prada, Derek V. Jones, Travis E. Rudin, Sven P. |
| contents | Plutonium's phase diagram is host to complex structures and interactions that make the description of its ground state properties elusive. Using all-electron density functional theory, we study the thermodynamic properties of $α$-Pu. To do this, we build on recent work in the literature by introducing a novel noncollinear magnetic ansatz for $α$-Pu's ground state. The noncollinear ansatz accurately recovers the experimental phonon density of states, heat capacity, and thermal expansion. These new results on $α$-Pu along with recent results on $δ$-Pu demonstrate the efficacy of noncollinear ansatzes for the description of plutonium. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2405_14816 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | A noncollinear density functional theory ansatz for the phononic and thermodynamic properties of $α$-Pu Muñoz, Alexander R. Phelan, W. Adam Cook, Matthew S. Chappell, Greta L. Tobash, Paul H. Arellano, David C. Prada, Derek V. Jones, Travis E. Rudin, Sven P. Materials Science Strongly Correlated Electrons Plutonium's phase diagram is host to complex structures and interactions that make the description of its ground state properties elusive. Using all-electron density functional theory, we study the thermodynamic properties of $α$-Pu. To do this, we build on recent work in the literature by introducing a novel noncollinear magnetic ansatz for $α$-Pu's ground state. The noncollinear ansatz accurately recovers the experimental phonon density of states, heat capacity, and thermal expansion. These new results on $α$-Pu along with recent results on $δ$-Pu demonstrate the efficacy of noncollinear ansatzes for the description of plutonium. |
| title | A noncollinear density functional theory ansatz for the phononic and thermodynamic properties of $α$-Pu |
| topic | Materials Science Strongly Correlated Electrons |
| url | https://arxiv.org/abs/2405.14816 |