Full-potential generalized gradient approximation calculations of spiral spin-density waves in γ-fe

Physical Review B - Condensed Matter and Materials Physics

Volumn 59, Issue 9, 1999, Pages 6278-6281

  Bylander, D M ^a   Kleinman, Leonard ^a  

^a UNIVERSITY OF TEXAS AT AUSTIN   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001104748     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.59.6278     Document Type: Article

References (13)

1. Y. Tsunoda, Y. Nishioka, and R. M. Nicklow, J. Magn. Magn. Mater. 128, 133 (1993).
2. M. Uhl, L. M. Sandratskii, and J. Kübler, J. Magn. Magn. Mater. 103, 314 (1992).
3. M. Körling and J. Ergon, Phys. Rev. B 54, 8293 (1996).
4. D. M. Bylander and Leonard Kleinman, Phys. Rev. B 58, 9207 (1998).
5. Leonard Kleinman, Phys. Rev. B59, 3314 (1999).
6. J. P. Perdew, in Electronic Structure of Solids 1991, edited by P. Ziesche and H. Eschrig (Akademie-Verlag, Berlin, 1991), Vol. 11 (hereafter referred to as PW 91).
7. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
8. David Vanderbilt, Phys. Rev. B 41, 7892 (1990).
9. J. A. White and D. M. Bird, Phys. Rev. B 50, 4954 (1994).
10. K. Laasonen, A. Pasquardlo, R. Car, C. Lee, and D. Vanderbilt, Phys. Rev. B 47, 10 142 (1993).
11. Equation (10) does somewhat better than Eq. (12). If we treat (Formula presented) as a ferromagnet with a (Formula presented) and (Formula presented) (i.e., no (Formula presented) and therefore no cusps), we obtain an energy 0.3 meV more negative than that obtained from Eq. (10) and 0.6 meV below that obtained from Eq. (12).
12. Because of the nonlinear dependence of the xc energy on the charge density, we include the core plus valence xc energy in (Formula presented) the total valence electron energy.
13. It is (Formula presented) that controls Δφ; however, when (Formula presented) changes sign twice, so does (Formula presented)