Related papers: High-density electron doping of SmNiO$_3$ from fir…
Rare-earth nickelates R$^{3+}$Ni$^{3+}$O$_3$ (R=Lu-Pr, Y) show a striking metal-insulator transition in their bulk phase whose temperature can be tuned by the rare-earth radius. These compounds are also the parent phases of the newly…
The physical properties of La$_4$Ni$_3$O$_{10}$ with a 2D-like Ruddlesden-Popper-type crystal structure are extraordinarily dependent on temperature and chemical substitution. By introducing Al$^{3+}$ atoms ($x$) randomly at the Ni-sites,…
Using first-principles density functional theory calculations, we investigated the effect of charge doping in a LaNiO$_3$/SrTiO$_3$ superlattice. The detailed analysis based on two different simulation methods for doping clearly shows that…
Neodymium nickelate, NdNiO3 attracts attraction due to the simultaneous occurrence of several phase transitions around the same temperature. The electronic properties of NdNiO3 are extremely complex as structural distortion, electron…
We investigate the electronic structure of nickelate superconductor NdNiO2 upon hole doping, by means of density-functional theory and dynamical mean-field theory. We demonstrate the strong intrinsic hybridization between strongly…
The hole-doped NdNiO$_2$ layer deposited on the SrTiO$_{3}$ surface exhibits unconventional superconductivity. Here, we present a systematic study of the electronic and magnetic properties of the NdNiO$_2$ superconductor using the density…
The microscopic mechanism of the hydrogen-induced metal-insulator transition in SmNiO$_3$ is clarified by means of density-functional theory with the Hubbard U correction. While 100% of hydrogen doping per Ni atom has been supposed to be…
Using the DFT+dynamical mean-field theory approach we study the effects of electronic correlations and doping on the normal state electronic structure of the double-layer nickelate superconductor La$_3$Ni$_2$O$_7$ under pressure. In…
By using first-principles density functional theory calculations for (LaNiO3)m/(SrTiO3)n superlattices, we report a systematic way of electronic response to the interface geometry. It is found that Fermi level density of states of metallic…
The Mott-insulating distorted perovskite SmTiO$_3$, doped with a single SrO layer in a quantum-well architecture is studied by the combination of density functional theory with dynamical mean-field theory. A rich correlated electronic…
Reversible intercalation of hydrogen into samarium nickelate, SmNiO$_3$ (SNO), has been of recent interest. Upon entering SNO, the hydrogen dissociates: the H$^+$ binds to an oxygen and the valence electron localizes on a nearby NiO$_6$…
The evolution of the electronic structures of strongly correlated insulators with doping has long been a central fundamental question in condensed matter physics; it is also of great practical relevance for applications. We have studied the…
The doping induced insulator-metal transition in $La_{1-x}Sr_{x}TiO_{3}$ is studied using the ab-initio LDA+DMFT method. Combining the LDA bandstructure for the actual, distorted structure found recently with multi-orbital DMFT to treat…
By means of first-principles density-functional theory (DFT) calculations, we perform a comparative analysis of the electronic and magnetic properties of transition metal-doped TiO$_2$. The electronic band gaps of Ti$_x$M$_{1-x}$O$_2$,…
We elucidate the electronic structure and quantum many-body instabilities of the monolayer nickelate La2NiO4 under hydrostatic pressure using a combination of density functional theory, dynamical mean-field theory (DFT+DMFT), and random…
The layered material Mn$_3$Si$_2$Te$_6$, with alternating stacking honeycomb and triangular layers, is attracting considerable attention due to its rich physical properties. Here, using density functional theory and classical Monte Carlo…
The recent discovery of high-$T_c$ superconductivity in Ruddlesden-Popper (RP) nickelates has motivated extensive efforts to explore higher $T_c$ superconductors. Here, we systematically investigate Nd-doped La$_3$Ni$_2$O$_7$ using density…
We study magnetotransport in a rare earth doped topological insulator, Sm0.1Sb1.9Te3 single crystals, under magnetic fields up to 14 T. It is found that that the crystals exhibit Shubnikov de Haas oscillations in their magneto-transport…
In this study, using first-principles calculations, we investigate the behavior of electrons at the SiC/SiO$_2$ interface when nitrogen is introduced as a dopant within a few nm of the SiC surface. When a highly doped nitrogen layer…
Recently, signatures of superconductivity with critical temperature from 20 to 30 K have been reported in pressured trilayer nickelate La$_4$Ni$_3$O$_{10}$ through a pressure-induced structure transition. Here we explore the evolution of…