Theoretical study of the electronic states of hollandite vanadate K$_2$V$_8$O$_{16}$

S. Horiuchi; T. Shirakawa; Y. Ohta

doi:10.1103/PhysRevB.77.155120

paper

Theoretical study of the electronic states of hollandite vanadate K $_{2}$ V $_{8}$ O $_{16}$

arXiv:0803.2089 · doi:10.1103/PhysRevB.77.155120

Abstract

We consider electronic properties of hollandite vanadate K $_{2}$ V $_{8}$ O $_{16}$ , a one-dimensional zigzag-chain system of $t_{2 g}$ orbitals in a mixed valent state. We first calculate the Madelung energy and obtain the relative stability of several charge-ordering patterns to determine the most stable one 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 $t_{2 g}$ orbitals in the VO $_{6}$ octahedral structure. We apply an exact-diagonalization technique on small clusters of this Hamiltonian and obtain the orbital-ordering pattern and spin structures in the ground state. We thereby discuss the electronic and magnetic properties of K $_{2}$ V $_{8}$ O $_{16}$ including predictions on the outcome of future experimental studies.

7 pages, 8 figures

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Theoretical study of the electronic states of hollandite vanadate K2​V8​O16​

Abstract

Cited by in corpus (1)

Theoretical study of the electronic states of hollandite vanadate K $_{2}$ V $_{8}$ O $_{16}$