NaV_2O_5 as a quarter-filled ladder compound
Abstract
A new X-ray diffraction study of the one-dimensional spin-Peierls compound \alpha^\prime - NaV_2O_5 reveals a centrosymmetric (Pmmn) crystal structure with one type of V site, contrary to the previously postulated non-centrosymmetric P2$_1$mn structure with two types of V sites (V^{+4} and V^{+5}). Density functional calculations indicate that NaV_2O_5 is a quarter-filled ladder compound with the spins carried by V-O-V molecular orbitals on the rungs of the ladder. Estimates of the charge-transfer gap and the exchange coupling agree well with experiment and explain the insulating behavior of NaV_2O_5 and its magnetic properties.Keywords
All Related Versions
This publication has 0 references indexed in Scilit: