Electronic and magnetic structure of l brace 111 r brace stacking faults in nickel
- Sandia National Laboratories, Livermore, California 94551 (USA)
- Materials Sciences Division, Lawrence Berkeley Laboratory, Berkeley, California 94720 (USA) Department of Physics, University of California, Berkeley, California 94720 (USA)
- Department of Physics, Tulane University, New Orleans, Louisiana 70118 (USA)
- Center for Advanced Materials, Lawrence Berkeley Laboratory, Berkeley, California 94720 (USA) Materials Chemical Sciences Division, Lawrence Berkeley Laboratory, Berkeley, California 94720 (USA)
- Chemistry and Materials Science, L-280, Lawrence Livermore National Laboratory, Livermore, California 94550 (USA)
The electronic and magnetic structure of {l brace}111{r brace} stacking faults in nickel is investigated utilizing a fully self-consistent, layered multiple-scattering approach which does not require full three-dimensional symmetry or the use of finite-size slabs. The electronic and magnetic structures of a twin boundary, an intrinsic fault, an extrinsic fault, and two other stacking sequences are calculated. In addition, total energies of the faults are calculated and found to be in good agreement with the available experimental results. Localized states appear in all the studied stacking faults; the state's energies and exchange splittings are tabulated. The presence of a stacking fault results in a decrease in the spin polarization near the faults. This decrease arises from subtle changes in the electronic structure arising from the fault. For all the faults, the spin polarization is found to be insensitive to the orientation of the nearest-neighbor atoms, but instead can be related to the distance to the nearest atom in the direction perpendicular to the fault plane. Very simple empirical expressions for calculating the total energy and spin polarization of {ital any} stacking configuration are presented.
- DOE Contract Number:
- W-7405-ENG-48
- OSTI ID:
- 5493913
- Journal Information:
- Physical Review, B: Condensed Matter; (USA), Journal Name: Physical Review, B: Condensed Matter; (USA) Vol. 43:12; ISSN PRBMD; ISSN 0163-1829
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
360102* -- Metals & Alloys-- Structure & Phase Studies
360104 -- Metals & Alloys-- Physical Properties
CRYSTAL DEFECTS
CRYSTAL STRUCTURE
ELECTRONIC STRUCTURE
ELEMENTS
MAGNETIC PROPERTIES
METALS
NICKEL
ORIENTATION
PHYSICAL PROPERTIES
SELF-CONSISTENT FIELD
SPIN ORIENTATION
STACKING FAULTS
TRANSITION ELEMENTS