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Bonding Characteristics and Magnetic Coupling Interactions in One-dimensional α′-NaV_2O_5
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作者 FAN Hou-gang MING Xing +3 位作者 HU Fang WANG Chun-zhong HUANG Zu-fei CHEN Gang 《Chemical Research in Chinese Universities》 SCIE CAS CSCD 2009年第2期243-246,共4页
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 resui... 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 resuits indicate that the Vdry orbital is split off from other 3d orbitals in the VO5 pyramidal ligand field. The Vdry 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 the insulating behavior. With the aid of Noodleman's bro- ken symmetry methods, the magnetic exchange constant was derived from mapping the relative energies onto the Heisenberg model. The antiferromagnetic(AFM) exchange energy, d, along the chain was calculated to be -593 K in good agreement with the experimental data. 展开更多
关键词 α'-nav2o5 Bonding characteristics Ligand field effect
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