A scheme that reduces the calculations of ground-state properties of systems of interacting particles exactly to the solution of single-particle Hartree-type equations has obvious advantages. It is not surprising, then, that the density functional formalism, which provides a way of doing this, has received much attention in the past two decades. The quality of the energy surfaces calculated using a simple local-density approximation for exchange and correlation exceeds by far the original expectations. In this work, the authors survey the formalism and some of its applications (in particular to atoms and small molecules) and discuss the reasons for the successes and failures of the local-density approximation and some of its modifications.

The density functional formalism, its applications and prospects

http://ronald-wagner.de/diss/html/lit/share/surfsci411(98)186.pdf

The surface energy of metals

Size dependence of nanostructures: Impact of bond order deficiency

In this paper, we review some of the key concepts in ultrathin film magnetism which underpin nanomagnetism. We survey the results of recent experimental and theoretical studies of well characterized epitaxial structures based on Fe, Co and Ni to illustrate how intrinsic fundamental properties such as the magnetic exchange interactions, magnetic moment and magnetic anisotropies change markedly in ultrathin films as compared with their bulk counterparts, and to emphasize the role of atomic scale structure, strain and crystallinity in determining the magnetic properties. After introducing the key length scales in magnetism, we describe the 2D magnetic phase transition and survey studies of the thickness dependent Curie temperature and the critical exponents which characterize the paramagnetic–ferromagnetic phase transition. We next discuss recent experimental and theoretical results on the determination of the exchange constant, followed by an overview of measurements of the magnetic moment in the elemental 3d transition metal thin films in the various crystal phases that have been successfully stabilized, thereby illustrating the sensitivity of the magnetic moment to the local symmetry and to the atomic environment. Finally, we discuss briefly the magnetic anisotropies of Fe, Co and Ni in the fcc crystalline phase, to emphasize the role of structure and the details of the interface in influencing the magnetic properties. The dramatic effect that adsorbates can have on the magnetic anisotropies of thin magnetic films is also discussed. Our survey demonstrates that the fundamental properties, namely, the magnetic moment and magnetic anisotropies of ultrathin films have dramatically different behaviour compared with those of the bulk while the comparable size of the structural and magnetic contributions to the total energy of ultrathin structures results in an exquisitely sensitive dependence of the magnetic properties on the film structure.

https://iopscience.iop.org/article/10.1088/0034-4885/71/5/056501/pdf

Magnetism in ultrathin film structures

(1993). Ultrathin metallic magnetic films: magnetic anisotropies and exchange interactions. Advances in Physics: Vol. 42, No. 5, pp. 523-639.

Ultrathin metallic magnetic films: magnetic anisotropies and exchange interactions

Results of all-electron self-consistent semirelativistic full-potential linearized augmented-plane-wave local-density and local-spin-density studies are reported for a seven-layer Fe(001) thin film. The calculated work function for the ferromagnetic state is found to be in excellent agreement with experiment, whereas that calculated for the paramagnetic state is significantly worse (namely, 0.5 eV too large), indicating the importance of spin polarization on this electrostatic property. For both states, partial densities of states (projected by layer and by orbital angular momentum), surface states, and charge (and spin) densities are presented and their differences employed to discuss the origin of surface magnetism. No Friedel oscillation is found in the layer-by-layer charge density. The surface-layer magnetic moment is found to have been increased by 0.73${\mathrm{\ensuremath{\mu}}}_{\mathit{B}}$ from the center layer to 2.98${\mathrm{\ensuremath{\mu}}}_{\mathit{B}}$/atom; a very small Friedel oscillation is obtained for the spin density, which indicates possible size effects in this seven-layer film. Layer-by-layer Fermi contact hyperfine fields are presented: While the core-polarization contributions are proportional to the magnetic moment, the conduction-electron contribution shows a pronounced Friedel oscillation in the central layer and, significantly, a change of sign and increase in the magnitude for the surface-layer contribution. The hyperfine field at the nucleus of the center-layer atoms is found to be in excellent agreement with experiment. The net result for the surface-layer atoms is a predicted decrease in magnitude of the total Fermi contact hyperfine field despite the large increase of their magnetic moments. The relevance of this prediction to experiment is discussed.

Surface magnetism of Fe(001)

A study of the effect of an ordered overlayer of Ag on the magnetism of an Fe(001) surface is presented. In order to understand the changes induced at the Ag/Fe interface, a series of self-consistent spin-polarized local-spin-density calculations were carried out with the use of our allelectron, full-potential, linearized augmented-plane-wave method. While the charge density is found to approach the bulk value within approximately one layer of the interface, the spin density at the interface is found to be strongly perturbed. An enhancement of the Fe magnetic moment at the interface (to 2.52 ${\mathrm{\ensuremath{\mu}}}_{\mathit{B}}$/atom) is predicted which, however, is significantly less than that found for the clean Fe(001) surface (2.95 ${\mathrm{\ensuremath{\mu}}}_{\mathit{B}}$). The role of the Ag overlayer in delocalizing the Fe surface states responsible for the increased surface magnetization and the effect on the single-particle spectra is described and discussed. The effect of the surface and interface on the contact hyperfine fields is evaluated: The (negative) core-polarization contribution is found to scale with the moment, but the valence contribution changes sign from negative in the interior to positive at the surface. The physical basis and the relationship of these results to the interpretation of M\"ossbauer-effect measurements of the hyperfine field are described.

Interface magnetism in metals: Ag/Fe(001)

Local spin density total energy study of surface magnetism: V (100)

Etude de la relaxation multicouche de la surface de W(001) par l'approche de l'energie totale de fonctionnelle de densite locale de tous les electrons

S. Ohnishi

Papers

Surface magnetism of Fe(001)

Interface magnetism in metals: Ag/Fe(001)

Local spin density total energy study of surface magnetism: V (100)

Energetics of Surface Multilayer Relaxation on W (001): Evidence for Short-Range Screening

All-electron local-density determination of the surface energy of transition metals: W(001) and V(001)