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research
Theoretical study of the electronic states of hollandite vanadate K 2V8O16
Authors
S. Horiuchi
Y. Ohta
T. Shirakawa
Publication date
1 January 2009
Publisher
Bristol : IOP Publishing Ltd.
Doi
Cite
Abstract
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.Ministry of Education, Culture, Sports, Science and Technology of Japan/18028008Ministry of Education, Culture, Sports, Science and Technology of Japan/18043006Ministry of Education, Culture, Sports, Science and Technology of Japan/185400338Ministry of Education, Culture, Sports, Science and Technology of Japan/19014004JSPS Research Fellowship for Young Scientist
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Institutionelles Repositorium der Leibniz Universität Hannover
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Last time updated on 05/08/2017