Influence of the local-spin-density correlation functional on the stability of bcc ferromagnetic iron

Journal Article · Tue Oct 01 04:00:00 EDT 1991 · Physical Review, B: Condensed Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.44.7701· OSTI ID:5207589

Singh, D ^[1]; Clougherty, D P ^[2]; MacLaren, J M ^[3]; Albers, R C ^[4]; Wang, C S ^[5]

---

1. Naval Research Laboratory, Washington, D.C. (USA)
2. Department of Physics, University of California, Santa Barbara, California (USA)
3. Department of Physics, Tulane University, New Orleans, Louisiana (USA)
4. Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico (USA)
5. Department of Physics and Astronomy, University of Maryland, College Park, Maryland (USA)

The influence of local-spin-dependent correlation effects on the predicted stable ground-state phase of iron is reexamined with use of general-potential linearized augmented-plane-wave calculations. Differences in the form of the Vosko-Wilk-Nusair (VWN) local-spin-density functional used in previous studies are noted, since in previous studies significant additional approximations were made with respect to those of Vosko, Wilk, and Nusan (Can. J. Phys. 58, 1200 (1980)) and of MacLaren, Clougherty, and Albers (Phys. Rev. B 42, 3205 (1990)). While the results of previous linear muffin-tin orbital calculations using the VWN functional predict a bcc ferromagnetic ground state, the present calculations show that the VWN spin-correlation effects fail to stabilize a bcc ground state. Considerable sensitivity to the form of the spin interpolation is found.

• OSTI ID: 5207589
• Journal Information: Physical Review, B: Condensed Matter; (United States), Journal Name: Physical Review, B: Condensed Matter; (United States) Vol. 44:14; ISSN 0163-1829; ISSN PRBMD
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360104* -- Metals & Alloys-- Physical Properties
ANGULAR MOMENTUM
BCC LATTICES
CRYSTAL LATTICES
CRYSTAL STRUCTURE
CUBIC LATTICES
DENSITY
ELEMENTS
ENERGY LEVELS
FERROMAGNETIC MATERIALS
FUNCTIONALS
FUNCTIONS
GROUND STATES
IRON
MAGNETIC MATERIALS
MATERIALS
METALS
MUFFIN-TIN POTENTIAL
PARTICLE PROPERTIES
PHYSICAL PROPERTIES
POTENTIALS
SPIN
STABILITY
TRANSITION ELEMENTS