The recently developed spin-dependent pseudopotentials markedly improve the description of the energetics of isolated transition metal atoms [S. C. Watson and E. A. Carter, Phys. Rev. B 58, R13 309 (1998)]. Spin-dependent pseudopotentials are obtained from a combination of spin-neutral and fully polarized atomic pseudopotentials, employing the self-consistent local spin polarization to adapt to different environments. Their use is extended to bulk materials in the current work, where we have implemented the spin-dependent pseudopotential formalism within a real-space density functional theory code. Calculations on bulk Fe, Co, and Ni yield lattice constants and bulk moduli within the accuracy expected of a method employing the local density approximation of density functional theory, except for an overestimated Fe bulk modulus. However, the magnetic moment is in dramatically better agreement with experiment and published all-electron calculations when the spin-dependent pseudopotentials are employed.
|Original language||English (US)|
|Number of pages||21159462|
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|State||Published - Dec 15 2001|
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics