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首页> 外文期刊>Physical review.B.Condensed matter and materials physics >Electronic structure and magnetic properties of higher-order layered nickelates: La_(n+1)Ni_nO_(2n+n) (n = 4-6)
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Electronic structure and magnetic properties of higher-order layered nickelates: La_(n+1)Ni_nO_(2n+n) (n = 4-6)

机译：高阶层状镍的电子结构和磁性：LA_（n + 1）ni_no_（2n + n）（n = 4-6）

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摘要

The recent discovery of superconductivity in Sr-doped NdNiO_2, with a critical temperature of 10-15 K, suggests the possibility of a new family of nickel-based superconductors. NdNiO_2 is the n = ∞ member of a larger series of layered nickelates with chemical formula R_(n+1)Ni_nO_(2n+2) (R = La, Nd, Pr; n = 2, 3…,∞). The n = 3 member has been experimentally and theoretically shown to be cupratelike and a promising candidate for superconductivity if electron doping could be achieved. The higher-order n = 4, 5, and 6 members of the series fall directly into the cuprate dome area of filling without the need of doping, thus making them promising materials to study, but have not been synthesized yet. Here, we perform first-principles calculations on hypothetical n = 4, 5, and 6 structures to study their electronic and magnetic properties and compare them with the known n = ∞ and n = 3 materials. From our calculations, we find that the cupratelike character of layered nickelates increases from the n = ∞ to the n = 3 members as the charge transfer energy and the self-doping effect due to R-d bands around the Fermi level gradually decrease.
机译：最近在SR掺杂NDNIO_2中发现超导性，临界温度为10-15克，表明了一种新的镍基超导体系列的可能性。 NDNIO_2是较大系列分层镍的n =ζ构件，其中化学式R_（n + 1）ni_nO_（2n + 2）（r = la，nd，pr; n = 2,3 ...，∞）。如果可以实现电子掺杂，则n = 3成员已经实验和理论上被示出为Cupratelike，并且有希望的超导性候选者。该系列的高阶n = 4,5和6个成员直接进入铜替代圆顶区域，而无需掺杂，从而使其有前途的研究，但尚未合成。这里，我们在假设n = 4,5和6结构上执行第一原理计算，以研究它们的电子和磁性，并将它们与已知的n =∞和n = 3材料进行比较。从我们的计算来看，我们发现分层镍的Cupratelike特征从n = 3增加到n = 3构件随着费米水平周围的R-D带引起的电荷转移能量和自掺杂效应逐渐减小。

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