Optimizing the tight-binding parametrization of the quasi-one-dimensional superconductor K2Cr3As3
Fuente:
arXiv
Gespeichert in:
| Hauptverfasser: | , , , , , , , |
|---|---|
| Format: | Preprint |
| Veröffentlicht: |
2018
|
| Schlagworte: | |
| Online-Zugang: | |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| _version_ | 1866917192793063424 |
|---|---|
| author | Cuono, Giuseppe Autieri, Carmine Forte, Filomena Busiello, Gaetano Mercaldo, Maria Teresa Romano, Alfonso Noce, Canio Avella, Adolfo |
| author_facet | Cuono, Giuseppe Autieri, Carmine Forte, Filomena Busiello, Gaetano Mercaldo, Maria Teresa Romano, Alfonso Noce, Canio Avella, Adolfo |
| contents | We study the tight-binding dispersion of the recently discovered superconductor K2Cr3As3, obtained from Wannier projection of Density Functional Theory (DFT) results. In order to establish quantitatively the actual degree of quasi-one dimensionality of this compound, we analyze the electronic band structure for two reduced sets of hopping parameters: one restricted to the Cr-As tubes and another one retaining a minimal number of in-plane hoppings. The corresponding total and local density of states of the compound are also computed with the aim of assessing the tight-binding results with respect to the DFT ones. We find a quite good agreement with the DFT results for the more extended set of hopping parameters, especially for what concerns the orbitals that dominate at the Fermi level. Accordingly, we conclude that one cannot avoid taking into account in-plane hoppings up to the next-nearest-neighbors cells even only to describe correctly the Fermi surface cuts and the populations along the kz direction. Such a choice of a minimal number of hopping parameters directly reflects in the possibility of correctly describing correlations and magnetic interactions. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_1807_10054 |
| institution | arXiv |
| publishDate | 2018 |
| record_format | arxiv |
| spellingShingle | Optimizing the tight-binding parametrization of the quasi-one-dimensional superconductor K2Cr3As3 Cuono, Giuseppe Autieri, Carmine Forte, Filomena Busiello, Gaetano Mercaldo, Maria Teresa Romano, Alfonso Noce, Canio Avella, Adolfo Superconductivity We study the tight-binding dispersion of the recently discovered superconductor K2Cr3As3, obtained from Wannier projection of Density Functional Theory (DFT) results. In order to establish quantitatively the actual degree of quasi-one dimensionality of this compound, we analyze the electronic band structure for two reduced sets of hopping parameters: one restricted to the Cr-As tubes and another one retaining a minimal number of in-plane hoppings. The corresponding total and local density of states of the compound are also computed with the aim of assessing the tight-binding results with respect to the DFT ones. We find a quite good agreement with the DFT results for the more extended set of hopping parameters, especially for what concerns the orbitals that dominate at the Fermi level. Accordingly, we conclude that one cannot avoid taking into account in-plane hoppings up to the next-nearest-neighbors cells even only to describe correctly the Fermi surface cuts and the populations along the kz direction. Such a choice of a minimal number of hopping parameters directly reflects in the possibility of correctly describing correlations and magnetic interactions. |
| title | Optimizing the tight-binding parametrization of the quasi-one-dimensional superconductor K2Cr3As3 |
| topic | Superconductivity |
| url | https://arxiv.org/abs/1807.10054 |