Electronic Structure of Mineral Libethenite Series: A Minimal Model Approach
In mineral Libethenite series, A2PO4OH [A = Co, Cu], onset of low-dimensional magnetic behavior from a three-dimensional long-range ordered system under substitution of Cu in place of Co is investigated with the help of first principles multistep approaches. Detailed structural analysis of the relaxed system, while combined with orbital characterization of localized 3d-bandstructure, enables a thorough understanding of the evolution of magneto-structural correlation along the series. Determination of relevant exchange paths and subsequent estimation of exchange integrals along those paths provide the required information to construct a minimal model spin-Hamiltonian for the low-dimensional system, solution of which under first-order perturbation theory leads to approximate evaluation of spin-gap present in this system. Obtained results can explain all the experimental observations present in the literature.
Yuriy Verbovytskyy and António Pereira Gonçalves
D. Karmakar and J.V. Yakhmi, "Electronic Structure of Mineral Libethenite Series: A Minimal Model Approach", Solid State Phenomena, Vol. 194, pp. 284-287, 2013