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Ultrathin films of β-tungsten provide very promising substrates for applications in spintronics, and the possibility of incorporating them into multilayers extends such expectations. Our calculations indicate that it is viable to deposit a single layer of Mn on two non-equivalent (0 0 1) surfaces of β-tungsten that have easy axes along orthogonal directions [0 1 0] and [1 0 0], respectively. The ferromagnetic structure of this Mn monolayer adsorbed to either of those surfaces displays a giant in-plane magneto-crystalline anisotropy that exceeds 12 meV per Mn atom. Furthermore, when coated with additional layers of β-tungsten the magnetization easy axis becomes perpendicular to the planes. We envisage that magnetic multilayers involving mono-crystalline thin films of β-tungsten oriented along high-symmetry directions offer a very fruitful playground for spintronic applications.

Substrate-induced spin-orbit splitting in graphene on Ni, Au and Ag(111) is examined on the basis of density-functional theory. The Rashba splitting of π bands along the ΓM direction of the graphene surface Brillouin zone in graphene on Ni(111) is found to be very small (a few millielectronvolts), consistent with the experimental report of Rader et al. Instead, very strong Rashba splitting (near 100 meV) can be obtained for graphene with a certain stretch distortion on a Au substrate. It can be ascribed to the effective match in energy between the C 2p and Au 5d bands, obtained from the analysis of densities of states. The net charge transfer between the graphene and the substrates just affects the spin-orbit effect indirectly. The small spin-orbit splitting induced by the Ag substrates indicates that heavy metals do not always produce large SO splitting. Our findings provide important insights that are useful for understanding the metal-induced Rashba effect in graphene.

First-principles calculations based on density functional theory were performed to study the stable geometries, electronic structure and magnetic properties of the adsorption of a single Mn atom on a graphitic ZnO sheet and a (9, 0) single-wall ZnO nanotube. For the graphitic ZnO sheet, the Mn atom prefers to reside above the center of a hexagon (H site), with a relatively large binding energy of 1.24 eV. The H site is also the most stable site for adsorption of an Mn atom inside the ZnO nanotube, with a large binding energy of 1.47 eV. In both of these cases, the total magnetic moment is 5.0 μ(B) per Mn atom, which is the same as that of a free Mn atom. When the Mn atom is adsorbed outside the tube, the most energetically favorable site is the atop oxygen site. The magnetic moment is 3.19 μ(B) for this configuration. The smaller magnetic moment is mainly due to the strong p-d mixing of O and Mn orbitals. The different adsorption behaviors are related to the curvatures of the nanostructures.

We address the room-temperature (RT) carbon ferromagnetism by considering the magnetic states of low-dimensional carbons linked by sp-hybridized carbon atoms. Based on the spin-polarized density functional theory calculations, we find that the sp(*) orbitals of carbon atoms can bring magnetic moments into different carbon allotropes which may eventually give rise to the long-range ferromagnetic ordering at room temperature through an indirect carrier-mediated coupling mechanism. The fact that this indirect coupling is Fermi-level-dependent predicts that the individual magnetism of diverse carbon materials is governed by their chemical environments. This mechanism may help to illuminate the RT magnetic properties of carbon-based materials and to explore the new magnetic applications of carbon materials.