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首页> 外文期刊>Physical review letters >Electronic Properties, Band Structure, And Fermi Surface Instabilitiesof Ni~(1+)i~(2+) Nickelate La_3ni_2o_6, Isoelectronic With Superconducting Cuprates
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Electronic Properties, Band Structure, And Fermi Surface Instabilitiesof Ni~(1+)i~(2+) Nickelate La_3ni_2o_6, Isoelectronic With Superconducting Cuprates

机译：Ni〜（1 +）/ ni〜（2+）镍酸La_3ni_2o_6，超导铜酸盐的等电子学性质，电子性质，能带结构和费米表面不稳定性

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摘要

Electronic structure calculations were performed for the mixed-valent Ni~(1+)/Ni~(2+) nickelate La_3Ni_2O_6, which exhibits electronic instabilities of the Fermi surface similar to that of the isostructural superconducting La_2CaCu_2O_6 cuprate. La_3Ni_2O_6 shows activated hopping, which fits to Mott's variable-range-hopping model with localized states near the Fermi level. However, a simple local spin density approximation calculation leads to a metallic ground state. The calculations including local density approximation + Hubbard U and hybrid functionals indicate a multiply degenerate magnetic ground state. For electron-doped La_2ZrNi_2O_6, which is isoelectronic with La_2CaCu_2O_6, an antiferromagnetic insulating ground state is found when correlations are included. The nickelates are thus ideal model systems for a deeper understanding of correlated transition metal compounds, magnetism, and superconductivity.
机译：对混合价的Ni〜（1 +）/ Ni〜（2+）镍酸盐La_3Ni_2O_6进行了电子结构计算，显示出费米表面的电子不稳定性类似于等结构超导La_2CaCu_2O_6铜酸盐。 La_3Ni_2O_6显示了激活的跳变，它适合于Mott的可变范围跳变模型，其局部状态处于费米能级附近。但是，简单的局部自旋密度近似计算会导致金属基态。计算包括局部密度近似+ Hubbard U和混合函数表示多重简并磁性基态。对于与La_2CaCu_2O_6等电的电子掺杂La_2ZrNi_2O_6，当包含相关性时，会发现反铁磁绝缘基态。因此，对于更深入地了解相关的过渡金属化合物，磁性和超导性，镍酸盐是理想的模型系统。

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