Theoretical study of the electronic states of hollandite vanadate K 2V8O16 ...
Electronic states of hollandite vanadate K2V8O 16, a one-dimensional zigzag-chain system of t2g orbitals in a mixed valent state, are considered. We calculate the Madelung energies to determine the most stable charge-ordering pattern that is consistent with the observed superlattice structure. We then develop the strong-coupling perturbation theory to derive the effective spin-orbit Hamiltonian, starting from the triply-degenerate t2g orbitals in the VO6 octahedral structure. An exact-diagonalization technique is used on small clusters of this Hamiltonian to determine the orbital-ordering patt... Mehr ...
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| Dokumenttyp: | Scholarlyarticle |
| Erscheinungsdatum: | 2009 |
| Verlag/Hrsg.: |
Bristol : IOP Publishing Ltd.
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| Schlagwörter: | Chain systems / Charge-ordering / Diagonalization techniques / Electronic and magnetic properties / Hollandites / Madelung energy / Mixed-valent state / Octahedral structures / Orbital-ordering / Orbitals / Small clusters / Spin orbits / Spin structures / Strong-coupling perturbation theories / Super-lattice structures / Theoretical study / Chains / Hamiltonians / Magnetic properties / Perturbation techniques / Spin dynamics / Electronic states / Konferenzschrift / Dewey Decimal Classification::500 Naturwissenschaften::530 Physik |
| Sprache: | Englisch |
| Permalink: | https://search.fid-benelux.de/Record/base-29070310 |
| Datenquelle: | BASE; Originalkatalog |
| Powered By: | BASE |
| Link(s) : | https://dx.doi.org/10.15488/1520 |
Electronic states of hollandite vanadate K2V8O 16, a one-dimensional zigzag-chain system of t2g orbitals in a mixed valent state, are considered. We calculate the Madelung energies to determine the most stable charge-ordering pattern that is consistent with the observed superlattice structure. We then develop the strong-coupling perturbation theory to derive the effective spin-orbit Hamiltonian, starting from the triply-degenerate t2g orbitals in the VO6 octahedral structure. An exact-diagonalization technique is used on small clusters of this Hamiltonian to determine the orbital-ordering pattern and spin structures in the ground state. We thereby discuss the electronic and magnetic properties of K2 V8O16. © 2009 IOP Publishing Ltd. ...