TY  - JOUR
AU  - Postnikov, A. V.
AU  - Galakhov, A. V.
AU  - Blügel, S.
TI  - Magnetic interactions in a Cu-containing heterospin polymer
JO  - Phase transitions
VL  - 78
SN  - 0141-1594
CY  - London [u.a.]
PB  - Taylor & Francis
M1  - PreJuSER-48012
SP  - 689
PY  - 2005
N1  - Record converted from VDB: 12.11.2012
AB  - The electronic structure of Cu hexafluoroacetylacetonate, crystallized with a stable nitronyl nitroxide radical [V.I. Ovcharenko, K.Y. Maryunina, S.V. Fokin, et al., Russ. Chem. Bull. 53 2406 (2004)], is calculated from first principles within the density functional theory using the SIESTA method, in two magnetic configurations reflecting parallel or antiparallel settings of the S = 1/2 spins of Cu(II) ions to those of the organic radicals. For a given (high-temperature) crystal structure, the interaction is found to be predominantly antiferromagnetic, and its magnitude is estimated to be 67 cm(-1). This preference is discussed in terms of the calculated electronic properties (densities of states, molecular orbitals).
KW  - J (WoSType)
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000233909200004
DO  - DOI:10.1080/01411590500288692
UR  - https://juser.fz-juelich.de/record/48012
ER  -