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Discontinuous transition of molecular-hydrogen chain to the quasiatomic state : combined exact diagonalization and ab initio approach
We obtain in a direct and rigorous manner a transition from a stable molecular-hydrogen nH2 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.
dc.abstract.en | We obtain in a direct and rigorous manner a transition from a stable molecular-hydrogen nH2 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. | pl |
dc.affiliation | Wydział Fizyki, Astronomii i Informatyki Stosowanej : Instytut Fizyki im. Mariana Smoluchowskiego | pl |
dc.contributor.author | Kądzielawa, Andrzej - 114977 | pl |
dc.contributor.author | Biborski, Andrzej | pl |
dc.contributor.author | Spałek, Józef - 132018 | pl |
dc.date.accessioned | 2015-12-09T10:57:29Z | |
dc.date.available | 2015-12-09T10:57:29Z | |
dc.date.issued | 2015 | pl |
dc.description.number | 16 | pl |
dc.description.publication | 0,3 | pl |
dc.description.volume | 92 | pl |
dc.identifier.articleid | 161101 | pl |
dc.identifier.doi | 10.1103/PhysRevB.92.161101 | pl |
dc.identifier.eissn | 1550-235X | pl |
dc.identifier.eissn | 1538-4489 | pl |
dc.identifier.issn | 1098-0121 | pl |
dc.identifier.uri | http://ruj.uj.edu.pl/xmlui/handle/item/17929 | |
dc.language | eng | pl |
dc.language.container | eng | pl |
dc.rights | Dodaję tylko opis bibliograficzny | * |
dc.rights.licence | bez licencji | |
dc.rights.uri | * | |
dc.subtype | Article | pl |
dc.title | Discontinuous transition of molecular-hydrogen chain to the quasiatomic state : combined exact diagonalization and ab initio approach | pl |
dc.title.journal | Physical Review. B, Condensed Matter and Materials Physics | pl |
dc.type | JournalArticle | pl |
dspace.entity.type | Publication |