First-Principles Study of the Temperature Dependence of Structural, Electronic, and Hyperfine Properties of the Cu(100) Surface
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arXiv
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2026
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| author | Darriba, Germán N. Faccio, R. Rentería, Mario |
| author_facet | Darriba, Germán N. Faccio, R. Rentería, Mario |
| contents | In this work, we investigate the temperature-dependent behavior of the pure (undoped) Cu(100) surface using first-principles calculations within the Density Functional Theory framework. One of the main objectives is to determine whether the linear dependence of the predicted electric-field gradient (EFG) tensor on the outermost Cu atom on the Cu(100) surface arises from the same generation of the surface or from the reconstruction of the surface. To this end, we perform here a comprehensive $\it{ab}$ $\it{initio}$ study of the Cu(100) surface reconstruction and its associated structural, electronic, and hyperfine properties as a function of temperature, not only at the outermost atomic layer (i.e., the topmost Cu atom) but also as a function of atomic depth relative to the reconstructed surface. To study the temperature dependence of the EFG, we use experimentally determined temperature-dependent lattice parameters for bulk copper in our calculations. The anisotropic relaxation that arises when bulk symmetry is broken helps unravel the potential sources of EFG temperature dependence at the surface. Studying the electron density of conduction electrons $ρ$($\bf{r}$) at the atomic scale near the Cu nucleus and the atom-resolved partial density of states at the topmost Cu atom allows us to correlate the surface effect on the EFG with the bulk value. Finally, we correlate the temperature dependence of the EFG on the undoped Cu(100) surface with the linear behavior of the ''ionic'' contribution to the EFG. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2605_09327 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | First-Principles Study of the Temperature Dependence of Structural, Electronic, and Hyperfine Properties of the Cu(100) Surface Darriba, Germán N. Faccio, R. Rentería, Mario Materials Science Mesoscale and Nanoscale Physics In this work, we investigate the temperature-dependent behavior of the pure (undoped) Cu(100) surface using first-principles calculations within the Density Functional Theory framework. One of the main objectives is to determine whether the linear dependence of the predicted electric-field gradient (EFG) tensor on the outermost Cu atom on the Cu(100) surface arises from the same generation of the surface or from the reconstruction of the surface. To this end, we perform here a comprehensive $\it{ab}$ $\it{initio}$ study of the Cu(100) surface reconstruction and its associated structural, electronic, and hyperfine properties as a function of temperature, not only at the outermost atomic layer (i.e., the topmost Cu atom) but also as a function of atomic depth relative to the reconstructed surface. To study the temperature dependence of the EFG, we use experimentally determined temperature-dependent lattice parameters for bulk copper in our calculations. The anisotropic relaxation that arises when bulk symmetry is broken helps unravel the potential sources of EFG temperature dependence at the surface. Studying the electron density of conduction electrons $ρ$($\bf{r}$) at the atomic scale near the Cu nucleus and the atom-resolved partial density of states at the topmost Cu atom allows us to correlate the surface effect on the EFG with the bulk value. Finally, we correlate the temperature dependence of the EFG on the undoped Cu(100) surface with the linear behavior of the ''ionic'' contribution to the EFG. |
| title | First-Principles Study of the Temperature Dependence of Structural, Electronic, and Hyperfine Properties of the Cu(100) Surface |
| topic | Materials Science Mesoscale and Nanoscale Physics |
| url | https://arxiv.org/abs/2605.09327 |