论文标题
SR掺杂对无限层镍的电子和自旋状态特性的影响
Effects of Sr-doping on the electronic and spin-state properties of infinite-layer nickelates
论文作者
论文摘要
在SR掺杂的NDNIO $ _2 $中，最近发现的高t $ _ {C} $超导率（HTS）引发了人们对将镍作为铜酸盐对应物的重新兴趣。家长蛋糕[Cu $^{2+} $：D $^9 $]是反铁磁性电荷转移绝缘子，与单个D $ _ {X^2-Y^2} $ comporting the Fermi级别和强$ P-d $杂交的参与。相比之下，isoelectronic ndnio $ _2 $ [ni $^+$：d $^9 $]是金属的，d $ _ {x^2-y^2} $由nd-d状态自载。使用第一原理计算，我们研究了SR掺杂在无限层镍的电子和磁性中的影响以及孔的性质。我们发现孔掺杂倾向于使材料更像ciplate，因为它可以最大程度地减少自兴奋剂的效果，增强了$ p-d $杂交的效果，并且在S = 0 s = 0 Zhang-Rice Singlets的S = 0 Zhang-Rice Singlets中，它会产生低旋转（S = 0，非磁性）Ni $^{2+} $掺杂剂。
The recent discovery of high-T$_{c}$ superconductivity (HTS) in Sr-doped NdNiO$_2$ has sparked a renewed interest in investigating nickelates as cuprate counterparts. Parent cuprates [Cu$^{2+}$: d$^9$] are antiferromagnetic charge-transfer insulators with the involvement of a single d$_{x^2-y^2}$ band around the Fermi level and strong $p-d$ hybridization. In contrast, isoelectronic NdNiO$_2$ [Ni$^+$: d$^9$] is metallic with a d$_{x^2-y^2}$ band self-doped by Nd-d states. Using first-principles calculations, we study the effect of Sr-doping in the electronic and magnetic properties of infinite-layer nickelates as well as the nature of the holes. We find that hole doping tends to make the material more cuprate-like as it minimizes the self-doping effect, it enhances the $p-d$ hybridization, and it produces low-spin (S=0, non-magnetic) Ni$^{2+}$ dopants in analogy with the S=0 Zhang-Rice singlets that appear in cuprates.
