Magnetism of Mg atomic chains on the NaCl(100) surface

Based on the first-principles calculations within the density-functional theory, we have investigated the magnetism of 1D Mg nanowires, both unsupported and supported by the NaCl(100) surface. It is shown that Mg can exhibit magnetism in both the geometry of linear and zigzag chains. The freestanding Mg linear chain shows magnetization when the bonds are compressed. For an Mg zigzag chain, however, ferromagnetism is predicted at the equilibrium bond length. It is found that the magnetism of Mg chains can be maintained when deposited on the NaCl(100) surface. We have also analyzed the results by using the Stoner theory and the calculated electronic band structures. (C) 2011 Elsevier Ltd. All rights reserved.