Slater-Pauling behavior within quaternary intermetallic borides of the Ti{sub 3}Co{sub 5}B{sub 2} structure-type

Journal Article · Thu Oct 15 00:00:00 EDT 2009 · Journal of Solid State Chemistry

DOI:https://doi.org/10.1016/j.jssc.2009.07.017· OSTI ID:21372323

Burghaus, Jens ^[1]; Dronskowski, Richard ^[1]; Miller, Gordon J ^[2]

---

1. Institute of Inorganic Chemistry, RWTH Aachen University, Landoltweg 1, 52062 Aachen (Germany)
2. Department of Chemistry, Iowa State University, Ames, IA 50011 (United States)

First-principles, density-functional studies of several intermetallic borides of the general type M{sub 2}M'Ru{sub 5-n}Rh{sub n}B{sub 2} (n=0-5; M=Sc, Ti, Nb; M'=Fe, Co) show that the variation in saturation magnetic moment with valence-electron count follows a Slater-Pauling curve, with a maximum moment occurring typically at 66 valence electrons. The magnetic moments in these compounds occur primarily from the 3d electrons of the magnetically active M' sites, with some contribution from the Ru/Rh sites via magnetic polarization. Electronic DOS curves reveal that a rigid-band approach is a reasonable approximation for the estimation of saturation moments and the analysis of orbital interactions in this family of complex borides. COHP analyses of the M'-M' orbital interactions indicate optimized interactions in the minority spin states for Co-containing phases, but strong bonding interactions remaining in Fe-containing phases. - Graphical abstract: Theoretically determined (spin-polarized LMTO-GGA) local magnetic moments as a function of the chemical valence Z for various intermetallic borides.

• OSTI ID: 21372323
• Journal Information: Journal of Solid State Chemistry, Vol. 182, Issue 10; Other Information: DOI: 10.1016/j.jssc.2009.07.017; PII: S0022-4596(09)00317-X; Copyright (c) 2009 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; ISSN 0022-4596
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
BORIDES
BORON ALLOYS
CHEMICAL BONDS
COBALT ALLOYS
DENSITY FUNCTIONAL METHOD
ELECTRONS
INTERMETALLIC COMPOUNDS
IRON ALLOYS
MAGNETIC MOMENTS
MAGNETISM
NIOBIUM ALLOYS
POLARIZATION
RHODIUM ALLOYS
RUTHENIUM ALLOYS
SCANDIUM ALLOYS
SPIN ORIENTATION
TITANIUM ALLOYS
ALLOYS
BORON COMPOUNDS
CALCULATION METHODS
ELEMENTARY PARTICLES
FERMIONS
LEPTONS
ORIENTATION
PLATINUM METAL ALLOYS
TRANSITION ELEMENT ALLOYS
VARIATIONAL METHODS