Bonding Characteristics and Magnetic Coupling Interactions in One-dimensional α′-NaV_2O_5

The spin-polarized generalized gradient approximation(GGA)+U approach was employed to study the bonding characteristics and magnetic coupling interactions in room-temperature phase α′-NaV2O5. The calculated results indicate that the Vdxy orbital is split off from other 3d orbitals in the VO5 pyramidal ligand field. The Vdxy orbitals are hybridized strongly with the Opx/py orbitals, forming a V―O―V π bond in the ab plane. The ligand field effect together with the intra-atomic exchange splitting results in th...