Periodic Hartree-Fock and hybrid density functional calculations on the metallic and the insulating phase of (EDO-TTF)(2)PF6
| Autor: | Piet Th. van Duijnen, Ria Broer, Gerrit-Jan Linker, Paul H. M. van Loosdrecht |
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| Přispěvatelé: | Theoretical Chemistry |
| Jazyk: | angličtina |
| Rok vydání: | 2015 |
| Předmět: |
Phase transition
Materials science Condensed matter physics Band gap Hartree–Fock method General Physics and Astronomy PHYSICAL-PROPERTIES Nanotechnology Fermi surface CONDUCTORS Semimetal MODEL Density of states Density functional theory Condensed Matter::Strongly Correlated Electrons Physical and Theoretical Chemistry Electronic band structure TRANSITION |
| Zdroj: | PPCP : Physical Chemistry Chemical Physics, 17(45), 30371-30377. ROYAL SOC CHEMISTRY |
| ISSN: | 1463-9076 |
| Popis: | The insulating and conducting phases of (EDO-TTF)(2)PF6 were studied by all electron, periodic Hartre-Fock and hybrid density functional calculations. Electronic properties, such as the electronic band structure, the density of states and the Fermi surface are discussed in relation to the metal-insulator transition in this material. The nature of conduction is confirmed in both phases from their band structures and density of states. The hybrid DFT band gaps are in good agreement with experiment. Interactions are discussed on the basis of band dispersion in the inter-stack, intra-stack and inter-sheet directions. We discuss the phase transition in terms of the Peierls mechanism and our results fully support this view. |
| Databáze: | OpenAIRE |
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