Electronic Structure of Mineral Libethenite Series: A Minimal Model Approach


Article Preview

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.



Solid State Phenomena (Volume 194)

Edited by:

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

Online since:

November 2012




[1] C. N. Kuo and C. S. Lue, Phys. Rev. B, 78 (2008) 212407 and references therein.

[2] I. de Pedro et. al., J. Mater. Chem., 17 (2007) 3915.

[3] O. K. Andersen et. al., Phys. Rev. B, 62 (2000) R16219.

[4] G. Kresse and J. Hafner, Phys. Rev. B, 47 (1993) RC558.

[5] Debjani Karmakar and J. V. Yakhmi (preprint).