Abstract By using the full-potential linearized augmented plane wave method to perform ab initio total energy calculations, we have explored magnetic ordering in one-dimensional Zr wires. The result shows that Zr can form linear, or dimerized, or zigzag wires, and the magnetic properties strongly depend on their geometric structures.The linear and zigzag wires exhibit ferromagnetic ground states at the equilibrium bonding distance, while the dimerized wire, despite its higher stability than that of the linear one,exhibits nonmagnetic ground states. The most stable geometry is shown to be the zigzag wire with a magnetic moment of 0.26 $\mu_{\rm B}$ per atom.
Received: 22 March 2005
Revised: 20 June 2005
Accepted manuscript online:
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