Theoretical study of the electronic states of hollandite vanadate K$ 2$V$ 8$O$ {16}$ - Condensed Matter > Strongly Correlated ElectronsReportar como inadecuado




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Abstract: We consider electronic properties of hollandite vanadate K$ 2$V$ 8$O$ {16}$,a one-dimensional zigzag-chain system of $t {2g}$ orbitals in a mixed valentstate. We first calculate the Madelung energy and obtain the relative stabilityof several charge-ordering patterns to determine the most stable one that isconsistent with the observed superlattice structure. We then develop thestrong-coupling perturbation theory to derive the effective spin-orbitHamiltonian, starting from the triply-degenerate $t {2g}$ orbitals in theVO$ 6$ octahedral structure. We apply an exact-diagonalization technique onsmall clusters of this Hamiltonian and obtain the orbital-ordering pattern andspin structures in the ground state. We thereby discuss the electronic andmagnetic properties of K$ 2$V$ 8$O$ {16}$ including predictions on the outcomeof future experimental studies.



Autor: S. Horiuchi, T. Shirakawa, Y. Ohta

Fuente: https://arxiv.org/



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