Unpaired spin populations and spin-pairing tendencies of the nonequivalent vanadium sites of the magnetic metal NaV6O11 investigated by electronic band structure calculations and spin dimer analysis
Language
en
Article de revue
This item was published in
Chemistry of Materials. 2005, vol. 17 (17), p. 4344-4349
American Chemical Society
English Abstract
The unpaired spin populations and spin-pairing tendencies of the three different vanadium atoms of NaV6O11 above and below its trimerization temperature Tt = 245 K were examined by determining, as a function of the number ...Read more >
The unpaired spin populations and spin-pairing tendencies of the three different vanadium atoms of NaV6O11 above and below its trimerization temperature Tt = 245 K were examined by determining, as a function of the number of unpaired spins per formula unit, N, the total energies of NaV6O11 as well as the 3d orbital populations of the V(1), V(2), and V(3) atoms on the basis of first-principles spin-polarized electronic band structure calculations...Read less <
English Keywords
Band structure
Electron spin
Exchange interaction
Magnetism
Oxidation
Spin polarization
Total energy
Sodium vanadate
NaV6O11
Strontium vanadium oxide
SrV6O11
Lead vanadium oxide
PbV6O11
Origin
Hal imported