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arXiv 2104.07258cond-mat.supr-concond-mat.mtrl-sci
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Ba超导体$_2$ CuO $_{3+δ}$的双带传导和嵌套不稳定性的第一性原理研究

Two-band Conduction and Nesting Instabilities in Superconducting Ba$_2$CuO$_{3+δ}$: a First Principles Study

Hyo-Sun Jin, W. E. Pickett, K. -W. Lee

摘要:

第一性原理研究的高温超导系统Ba $_2$ CuO $_{3+δ}$,最近发现在$δ\approx0.2$在$T_c=70$ K,应用于演示的电子和磁性的氧有序的影响。所观察到的“高度过掺杂”超导相显示拉伸Cu平面氧O $_{\rm P}$距离和有害地缩短Cu顶端O $_{\rm A}$分离与其他铜酸盐相比。化学计量系统$δ=0$,其强烈的一维(1D)的Cu-O $_{\rm P}$链结构,当双折射显示1D费米面,导致,在密度泛函理论,反铁磁Cu-O $_{\rm P}$链(自旋Peierls不稳定性)。根据Schulz的理论,考虑到1D波动和小的链间耦合,表明该系统,如Sr $_2$ CuO $_3$,接近1D Luttinger液体量子临界相。对于$δ$ =0,不寻常的Cu-O键长本身对其他性质的影响有限。我们发现,一个“双双层”结构的交替Cu-O $_{\rm P}$链和宽梯级铜$_3$ O $_4$梯子是积极的首选三种可能性之一,其中额外的氧离子桥Cu-O $_{\rm P}$链的超导相$δ=1/4$。名义形式价的三个Cu网站进行了讨论。六重(八面体)位置是最高度氧化的,在$d_{z^2}$轨道中接受的空穴比在$d_{x^2-y^2}$轨道中接受的空穴多一些。这意味着,双带物理涉及的配对机制和超导载流子。这种金属双层结构的费米表面显示出1D和2D强(初期)嵌套不稳定性,可能是由于缺乏基于这种结构的清洁单相样品,并表明配对机制的重要性。

英文摘要:

First principles investigations of the high temperature superconducting system Ba$_2$CuO$_{3+δ}$, recently discovered at $δ\approx0.2$ at $T_c=70$ K, are applied to demonstrate the effects of oxygen ordering on the electronic and magnetic properties. The observed `highly over-doped' superconducting phase displays stretched Cu-planar oxygen O$_{\rm P}$ distances and anomalously shortened Cu-apical O$_{\rm A}$ separations compared with other cuprates. The stoichiometric system $δ=0$, with its strongly one-dimensional (1D) Cu-O$_{\rm P}$ chain structure, when nonmagnetic shows 1D Fermi surfaces that lead, within density functional theory, to antiferromagnetic Cu-O$_{\rm P}$ chains (a spin-Peierls instability). Accounting for 1D fluctuations and small interchain coupling according to the theory of Schulz indicates this system, like Sr$_2$CuO$_3$, is near the 1D Luttinger-liquid quantum critical phase. The unusual Cu-O bond lengths per se have limited effects on other properties for $δ$=0. We find that a `doubled bilayer' structure of alternating Cu-O$_{\rm P}$ chains and wide rung Cu$_3$O$_4$ ladders is the energetically preferred one of three possibilities where the additional oxygen ions bridge Cu-O$_{\rm P}$ chains in the superconducting phase $δ=1/4$. Nominal formal valences of the three Cu sites are discussed. The six-fold (octahedral) site is the most highly oxidized, accepting somewhat more holes in the $d_{z^2}$ orbital than in the $d_{x^2-y^2}$ orbital. The implication is that two-band physics is involved in the pairing mechanism and the superconducting carriers. The Fermi surfaces of this metallic bilayer structure show both 1D and 2D strong (incipient) nesting instabilities, possibly accounting for the lack of clean single-phase samples based on this structure and suggesting importance for the pairing mechanism.

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