LAUSR

Abstract We report a theoretical study of the effect of electron-electron interactions and Sr doping on the electronic structure of infinite-layer (Nd,Sr)NiO2 using the DFT+dynamical mean-field theory approach (DFT+DMFT). Here, we explore the effect of lattice strain that experience (Nd,Sr)NiO2 films upon growing on the SrTiO3 substrate on the electronic properties, magnetic correlations, and exchange couplings of (Nd,Sr)NiO2. For both strained and unstrained Sr-doped NdNiO2 our results reveal the crucial importance of orbital-dependent correlation effects in the Ni 3d shell. Upon doping with Sr, it undergoes a Lifshitz transition which is accompanied by a reconstruction of magnetic correlations. For Sr x   0.3 the C-type (110) AFM sets in the unstrained (Nd,Sr)NiO2, with a highly frustrated region at x ≃ 0.2, all within DFT+DMFT at T = 290 K. Our results for the Neel AFM at Sr x = 0 suggest that AFM NdNiO2 appears at the verge of a Mott-Hubbard transition, providing a plausible explanation for the experimentally observed weakly insulating behavior of NdNiO2 for Sr x   0.3. Our results for the electronic structure and magnetic correlations of (Nd,Sr)NiO2 reveal an anomalous sensitivity upon a change of the crystal structure parameters.