From basic properties to the Mott design of correlated delafossites

作     者：Frank Lechermann 

作者机构：European XFELSchenefeldGermany Center for Computational Quantum PhysicsFlatiron InstituteNew YorkNYUSA 

出 版 物：《npj Computational Materials》 (计算材料学（英文）)

年 卷 期：2021年第7卷第1期

页      面：1084-1100页

核心收录：

学科分类：08[工学] 0805[工学-材料科学与工程（可授工学、理学学位）] 080502[工学-材料学] 

基　　金：We are indebted to H.O.Jeschke P.D.C.King I.Krivenko A.P.Mackenzie L.Pourovskii R.Richter A.W.Rost V.Sunko and P.Wahl for helpful discussions on various facets of delafossites as well as on computational aspects.Financial support from the DFG LE-2446/4-1 project“Design of strongly correlated materials”and the Psi-k network is acknowledged.Computations were performed at the JUWELS Cluster of the Jülich Supercomputing Centre(JSC)under project number hhh08 

主　　题：materials metallic showing 

摘      要：The natural-heterostructure concept realized in delafossites highlights these layered *** metallic,band-or Mott-insulating character may be associated with individual layers,inter-layer coupling still plays a decisive *** review the correlated electronic structure of PdCoO_(2),PdCrO_(2),and AgCrO_(2),showing that layer-entangled electronic states can deviate from standard classifications of interacting *** finding opens up possibilities for materials design in a subtle Mott-critical *** Hidden-Mott physics,correlation-induced semimetallicity,or Dirac/flat-band dispersions in a Mott background are emerging *** with achievements in the experimental preparation,this inaugurates an exciting research field in the arena of correlated materials.