Infinite-layer nickelates as Ni-eg Hund's metals

• DOI: 10.48550/arxiv.2007.14610
• Publication Date: 2020-01-01
• Authors: Byungkyun Kang; Corey Melnick; P. Sémon; Siheon Ryee; Myung Joon Han; Gabriel Kotliar; Sangkook Choi
• Keywords: Condensed Matter - Strongly Correlated Electrons; Strongly Correlated Electrons (cond-mat.str-el); 0103 physical sciences; TA401-492; FOS: Physical sciences; Atomic physics. Constitution and properties of matter; Materials of engineering and construction. Mechanics of materials; 7. Clean energy; 01 natural sciences; QC170-197

The recent and exciting discovery of superconductivity in the hole-doped infinite-layer nickelate Nd 1-{\delta} Sr {\delta} NiO 2 draws strong attention to correlated quantum materials. From a theoretical view point, this new class unconventional superconducting materials provides an opportunity unveil physics Here we study temperature doping dependence local spectrum as well charge, spin orbital susceptibilities from first principles. By using ab initio LQSGW+DMFT methodology, show that onsite Hund's coupling Ni-d orbitals gives rise multiple signatures metallic phase Ni-eg orbitals. proposed picture nickelates eg (two orbital) metal differs Fe-based superconductors five cuprates doped charge transfer insulators. Our finding unveils Hunds metals has potential implications for broad range two systems away half-filling.