Electronic structure and magnetic behavior of UMn/sub 2/ and UFe/sub 2/

Journal Article · Thu Oct 01 00:00:00 EDT 1987 · Phys. Rev. B: Condens. Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.36.5507· OSTI ID:6199152

Boring, A M; Albers, R C; Schadler, G H; Lawson, A C; Weinberger, P; Christensen, N E

The electronic structure of UMn/sub 2/ and UFe/sub 2/ has been determined using the first-principles self-consistent spin-polarized scalar-relativistic linear muffin-tin-orbital method. The calculations were performed at several lattice spacings for these materials in the C15 (cubic Laves phase) crystal structure. In agreement with experimental data it is found that UMn/sub 2/ is almost nonmagnetic (small moments on the sites) whereas in UFe/sub 2/ both U and Fe sites have appreciable moments. Furthermore, the magnetism in these systems is determined by exchange splitting and not by charge-transfer effects. The calculated moments in UFe/sub 2/ are larger at the U sites than those seen experimentally. The total moment in UFe/sub 2/ is somewhat insensitive to changes in lattice spacing (over the limited range determined) while the moments on individual sites are very sensitive to this variation.

• Research Organization: Los Alamos National Laboratory, Los Alamos, New Mexico 87545
• OSTI ID: 6199152
• Journal Information: Phys. Rev. B: Condens. Matter; (United States), Vol. 36:10
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
IRON COMPOUNDS
ELECTRONIC STRUCTURE
MANGANESE COMPOUNDS
URANIUM COMPOUNDS
EXCHANGE INTERACTIONS
LAVES PHASES
MAGNETIC MOMENTS
MUFFIN-TIN POTENTIAL
RELATIVISTIC RANGE
SELF-CONSISTENT FIELD
SPIN ORIENTATION
ACTINIDE COMPOUNDS
ENERGY RANGE
INTERACTIONS
ORIENTATION
POTENTIALS
TRANSITION ELEMENT COMPOUNDS
360104* - Metals & Alloys- Physical Properties