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Entanglement in a molecular three-qubit system

We study the entanglement properties of a molecular three-qubit system described by the Heisenberg spin Hamiltonian with anisotropic exchange interactions and including an external magnetic field. The system exhibits first order quantum phase transitions by tuning two parameters, $x$ and $y$, of the Hamiltonian to specific values. The three-qubit chain is open ended so that there are two types of pairwise entanglement : nearest-neighbour (n.n.) and next-nearest-neighbour (n.n.n.). We calculate the ground and thermal state concurrences, quantifying pairwise entanglement, as a function of the parameters $x$, $y$ and the temperature $T$. The entanglement threshold and gap temperatures are also determined as a function of the anisotropy parameter $x$. The results obtained are of relevance in understanding the entanglement features of the recently engineered molecular $Cr_{7}Ni$-$Cu^{2+}$-$Cr_{7}Ni$ complex which serves as a three-qubit system at sufficiently low temperatures.