Szczegóły publikacji
Opis bibliograficzny
Discontinuous transition of molecular-hydrogen chain to the quasiatomic state: combined exact diagonalization and ab initio approach / Andrzej P. Kądzielawa, Andrzej BIBORSKI, Józef SPAŁEK // Physical Review. B, Condensed Matter and Materials Physics ; ISSN 1098-0121. — Tytuł poprz.: Physical Review B : Condensed Matter. — 2015 — vol. 92 iss. 16, s. 161101-1–161101-5. — Bibliogr. s. 161101-4–161101-5. — J. Spałek – dod. afiliacja: Jagiellonian University ; A. P. Kądzielawa – afiliacja: Jagiellonian University
Autorzy (3)
- Kądzielawa Andrzej P.
- AGHBiborski Andrzej
- AGHSpałek Józef
Dane bibliometryczne
| ID BaDAP | 94195 |
|---|---|
| Data dodania do BaDAP | 2015-12-08 |
| Tekst źródłowy | URL |
| DOI | 10.1103/PhysRevB.92.161101 |
| Rok publikacji | 2015 |
| Typ publikacji | artykuł w czasopiśmie |
| Otwarty dostęp |  |
| Czasopismo/seria | Physical Review, B |
Abstract
We obtain in a direct and rigorous manner a transition from a stable molecular-hydrogen nH(2) single chain to the quasiatomic two-chain 2nH state. We devise a method composed of an exact diagonalization in the Fock space combined with an ab initio adjustment of the single-particle wave function in the correlated state. In this approach the well-known problem of double counting the interparticle interaction does not arise at all. The transition is strongly discontinuous, and appears even for relatively short chains that are possible to tackle, n = 3-6. The signature of the transition as a function of applied force is a discontinuous change of the equilibrium intramolecular distance. The corresponding change of the Hubbard ratio U/W reflects the Mott-Hubbard transition aspect of atomization. A universal feature of the transition relation to the Mott criterion for the insulator-metal transition is also noted. The role of electron correlations is thus shown to be of fundamental significance in this case. The long-range nature of Coulomb interactions is included.
