Both experimentally [R.L. Fink et al., Phys. Rev. B 41, 10 175 (1990)] and using all-electron density-functional theory (DFT) methods, the V(001) surface exhibits little or no magnetization. Very recently, independent pseudopotential DFT calculations demonstrated the breakdown of the pseudopotential approximation, showing large magnetic moments at the surface of a V(001) slab. Here we demonstrate that use of spin-dependent pseudopotentials systematically corrects the inaccuracies of conventional spin-neutral pseudopotentials, producing results consistent with all-electron ones. We also show how the use of the spin-dependent pseudopotentials allows one to achieve a high level of accuracy without the numerical difficulties and cost associated with accurate spin-neutral pseudopotentials.
|Original language||English (US)|
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|State||Published - Feb 19 2004|
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics