AB-INITIO OPTIMIZED PSEUDOPOTENTIAL CALCULATIONS OF MAGNETIC SYSTEMS

Citation
T. Sasaki et al., AB-INITIO OPTIMIZED PSEUDOPOTENTIAL CALCULATIONS OF MAGNETIC SYSTEMS, Physical review. B, Condensed matter, 52(17), 1995, pp. 12760-12765
Citations number
17
Categorie Soggetti
Physics, Condensed Matter
ISSN journal
01631829
Volume
52
Issue
17
Year of publication
1995
Pages
12760 - 12765
Database
ISI
SICI code
0163-1829(1995)52:17<12760:AOPCOM>2.0.ZU;2-T
Abstract
The structural and magnetic properties of ferromagnetic iron and nicke l are computed using a plane-wave basis set and the optimized pseudopo tentials to study the effectiveness of these methods for magnetic syst ems within the local-spin-density approximation. Although the pseudo w ave functions deviate significantly from the all-electron wave functio ns in the core region, the calculated structural and magnetic properti es are in excellent agreement with results obtained from all-electron calculations. The present results thus show that it is possible to app ly the optimized pseudopotentials to magnetic systems using the conven ient formalism of plane-wave basis sets.