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Charge and orbital orderings associated with metal-insulator transition in V_6O_(13)

机译：与V_6O_（13）中的金属-绝缘体转变相关的电荷和轨道顺序

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摘要

Density-functional-theory-based electronic-structure calculations are carried out to elucidate the mechanism of the metal-insulator transition (MIT) of a Wadsley-phase vanadium oxide V_6O_(13). We show that, at the MIT, the orbitals occupied by electrons are reconstructed in the single trellis layers of the V(1) ions, which occurs simultaneously with the transfer of electrons from the V(2) to V(3) ions in the double trellis layers, leaving the V(2) ions nonmagnetic. We discuss that these changes lead to the formation of spin-singlet state associated with the ordering of the d_(yz) and d_(xz) orbitals in the V(1) zigzag chain, together with the formation of the Mott-insulator state with frustrated spin degrees of freedom in the zigzag ladder of the d_(xy) orbitals of the V(3) ions; possible antiferromagnetic ordering patterns are predicted for the latter state. Thus, the spin-singlet and antiferromagnetic states coexist in spatially separated regions at lowest temperatures. The band Jahn-Teller-type instability hidden in the single trellis layer, which is the orbital ordering instability in the strong correlation limit, is suggested to cause the MIT.
机译：进行了基于密度泛函理论的电子结构计算，以阐明Wadsley相氧化钒V_6O_（13）的金属-绝缘体转变（MIT）的机理。我们表明，在MIT上，电子占据的轨道在V（1）离子的单个网格层中重建，这与电子从V（2）到V（3）离子的转移同时发生。双层网格层，使V（2）离子保持非磁性。我们讨论了这些变化导致形成与V（1）之字形链中的d_（yz）和d_（xz）轨道的顺序相关的自旋单态，以及具有V（3）离子的d_（xy）轨道的锯齿形阶梯中的受阻自旋自由度;可以针对后一种状态预测可能的反铁磁排序模式。因此，自旋单态和反铁磁态在最低温度下在空间上分开的区域中共存。有人认为，隐藏在单网格层中的带Jahn-Teller型不稳定性是强相关限内的轨道有序不稳定性。

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