A tight-binding method for predicting magnetic ordering in Gd-containing solids: Application to GdB2C2. Academic Article

abstract

• Herein we present a method to compute d-f mediated exchange coupling in Gd-containing systems with a spin-dependent extended Hckel-tight binding (EHTB) method. EHTB parameters were chosen to exactly reproduce the spin density functional calculation (SDFT) energy gap of the S = 45/2 and 39/2 spin patterns for a model compound, Gd6CoI12(OPH3)6. Comparison between SDFT and EHTB results shows a good match between the spin-pattern energy distribution for the two methods. We applied our EHTB method to the solid-state compound GdB2C2 by considering 6 different variations in the ordering of the 4f7 moments. Calculations indicate that this metallic system should exhibit antiferromagnetic ordering of the 4f7 moments with a magnetic structure consistent with published neutron diffraction results.

authors

• Hughbanks, Timothy

published proceedings

• J Phys Chem B

author list (cited authors)

• Roy, L. E., & Hughbanks, T.

citation count

• 6

complete list of authors

• Roy, Lindsay E||Hughbanks, Timothy

publication date

• October 2006

publisher

• American Chemical Society (ACS)  Publisher

published in

• The Journal of Physical Chemistry B: Biophysical Chemistry, Biomaterials, Liquids, and Soft Matter  Journal

keywords

• 0302 Inorganic Chemistry

Digital Object Identifier (DOI)

• 10.1021/jp064124v

start page

• 20290

end page

• 20296

volume

• 110

issue

• 41

URL

• http%3A%2F%2Fdx.doi.org%2F10.1021%2Fjp064124v