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梯形化合物NaV2O4F电子结构的第一性原理研究

胡方 明星 范厚刚 陈岗 王春忠 魏英进 黄祖飞

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梯形化合物NaV2O4F电子结构的第一性原理研究

胡方, 明星, 范厚刚, 陈岗, 王春忠, 魏英进, 黄祖飞

First-principles study on the electronic structures of the ladder compound NaV2O4F

Hu Fang, Ming Xing, Fan Hou-Gang, Chen Gang, Wang Chun-Zhong, Wei Ying-Jin, Huang Zu-Fei
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  • 采用基于密度泛函理论(DFT)的第一性原理赝势平面波方法, 通过自旋极化的广义梯度近似(GGA)电子结构计算对梯形化合物NaV2O4F进行了研究. 考虑了四种假想的自旋有序态,计算结果表明该化合物的磁基态具有二维反铁磁(AFM)结构, 即沿梯阶和梯腿方向都表现为AFM作用. 能带结构显示NaV2O4F为绝缘体材料, 带隙约为1.0eV. 方锥体中的晶体场劈裂使得VO4F方锥体中的 V4+
    The electronic structures of ladder structural compound NaV2O4F are studied by first-principles calculations with pseudo-potential plane-wave method and spin-polarized generalized gradient approximation (GGA) based on density functional theory (DFT). Four possible spin-ordered states are simulated and the calculated results reveal that the magnetic ground state of NaV2O4F is the antiferromagnetic (AFM) state with AFM interactions both inside the rungs and along the ladder legs. The insulating behavior is successfully simulated with a band gap of about 1.0eV. According to crystal-field theory, the dxy orbitals of V atoms located in the VO4F pyramids have the lowest energy and are split from other d orbitals. The covalent interaction on the rungs becomes weak with the presence of F-ions. Using the calculated total energies for the various spin-ordered states of NaV2O4F, the spin exchange coupling constants are fit out with Noodleman's broken symmetry method. The calculated results indicate that there are ferromagnetic(FM) interactions between the ladders with competitive strength to that on the rungs and thereby NaV2O4F may not be a spin-ladder material.
    • 基金项目: 国家自然科学基金(批准号: 50672031)、教育部长江学者和创新团队发展计划(批准号:IRT0625)和吉林省科技发展计划(批准号:20060511)资助的课题.
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  • 文章访问数:  7312
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  • 被引次数: 0
出版历程
  • 收稿日期:  2008-08-27
  • 修回日期:  2008-11-05
  • 刊出日期:  2009-01-05

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