Surface magnetic moment in α-uranium by density-functional theory
Abstract
Recently there has been an increased interest in first-principles calculations of the actinides, as well as in finding new materials that display surface magnetism. We predict the existence of a magnetic moment on the uranium (001) surface by performing density-functional calculations for a slab geometry in the generalized-gradient and local spin-density approximations, including spin-orbit coupling. The surface ferromagnetic phase is energetically favored for all geometries. The calculated total magnetic moment, 0.65μB, should be observable in spin-polarized photoemission, magnetic circular dichroism, or Kerr effect experiments.
- Publication:
-
Physical Review B
- Pub Date:
- September 2003
- DOI:
- 10.1103/PhysRevB.68.094407
- Bibcode:
- 2003PhRvB..68i4407S
- Keywords:
-
- 75.70.Ak;
- 71.15.Mb;
- 71.20.-b;
- 75.70.Rf;
- Magnetic properties of monolayers and thin films;
- Density functional theory local density approximation gradient and other corrections;
- Electron density of states and band structure of crystalline solids;
- Surface magnetism