The discovery of superconductivity in Sr/Ca-doped infinite-layer nickelates Nd(La)NiO_(2)thin films inspired extensive experimental and theoretical research.However,research on the possibilities of enhanced critical t...The discovery of superconductivity in Sr/Ca-doped infinite-layer nickelates Nd(La)NiO_(2)thin films inspired extensive experimental and theoretical research.However,research on the possibilities of enhanced critical temperature by interface heterostructure is still lacking.Due to the similarities of the crystal structure and band structure of infinite-layer nickelate La NiO_(2)and cuprate CaCuO_(2),we investigate the crystal,electronic and magnetic properties of La NiO_(2):CaCuO_(2)heterostructure using density functional theory and dynamical mean-field theory.Our theoretical results demonstrate that,even a very weak inter-layer z-direction bond is formed,an intrinsic charge transfer between Cu-3d_(x^(2)-y^(2))and Ni-3d_((x^(2)-y^(2)))orbitals is obtained.The weak interlayer hopping between Cu and Ni leaves a parallel band contributed by Ni/Cu-3d_((x^(2)-y^(2)))orbitals near the Fermi energy.Such an infinite-layer heterostructure with negligible interlayer interaction and robust charge transfer opens a new way for interface engineering and nickelate superconductors.展开更多
基金Project supported by the National Key Research and Development Program of China(Grant Nos.2021YFA0718900and 2022YFA1403000)the Key Research Program of Frontier Sciences of CAS(Grant No.ZDBS-LY-SLH008)+2 种基金the National Natural Science Foundation of China(Grant Nos.11974365,12004400,and 51931011)the Science Center of the National Natural Science Foundation of China(Grant No.52088101)the K.C.Wong Education Foundation(Grant No.GJTD-2020-11)。
文摘The discovery of superconductivity in Sr/Ca-doped infinite-layer nickelates Nd(La)NiO_(2)thin films inspired extensive experimental and theoretical research.However,research on the possibilities of enhanced critical temperature by interface heterostructure is still lacking.Due to the similarities of the crystal structure and band structure of infinite-layer nickelate La NiO_(2)and cuprate CaCuO_(2),we investigate the crystal,electronic and magnetic properties of La NiO_(2):CaCuO_(2)heterostructure using density functional theory and dynamical mean-field theory.Our theoretical results demonstrate that,even a very weak inter-layer z-direction bond is formed,an intrinsic charge transfer between Cu-3d_(x^(2)-y^(2))and Ni-3d_((x^(2)-y^(2)))orbitals is obtained.The weak interlayer hopping between Cu and Ni leaves a parallel band contributed by Ni/Cu-3d_((x^(2)-y^(2)))orbitals near the Fermi energy.Such an infinite-layer heterostructure with negligible interlayer interaction and robust charge transfer opens a new way for interface engineering and nickelate superconductors.
