Theoretical study of the electronic states of hollandite vanadate K2V8O16 | Zendy

S. Horiuchi | Zendy; Tomonori Shirakawa | Zendy; Y. Ohta | Zendy

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Theoretical study of the electronic states of hollandite vanadate K₂V₈O₁₆

Author(s) -

S. Horiuchi,

Tomonori Shirakawa,

Y. Ohta

Publication year - 2009

Publication title -

journal of physics conference series

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.21

H-Index - 85

eISSN - 1742-6596

pISSN - 1742-6588

DOI - 10.1088/1742-6596/150/4/042182

Subject(s) - zigzag , hamiltonian (control theory) , degenerate energy levels , atomic orbital , electronic structure , superlattice , condensed matter physics , octahedron , ground state , hollandite , physics , vanadate , chemistry , electron , quantum mechanics , crystallography , mathematics , ion , inorganic chemistry , geometry , mathematical optimization

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

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