Related papers: Correlated electronic structure of a quintuple-lay…
A comprehensive angle resolved photoemission spectroscopy study of the band structure in single layer cuprates is presented with the aim of uncovering universal trends across different materials. Five different hole- and electron-doped…
Motivated by the recently discovered superconductivity in Sr-doped nickelate oxides NdNiO$_2$, we predict a material BiNiO$_2$ that provides an opportunity to study the intertwined ferroelectricity, metallicity, and magnetism in a crystal…
Employing combination of first-principles calculations, low-energy model construction, and variational Monte Carlo solution of the ab-initio derived Hubbard model, we study the effect of hydrogenation in the electronic structure and…
In strongly correlated materials, lattice, charge, spin and orbital degrees of freedom interact with each other, leading to emergent physical properties such as superconductivity, colossal magnetic resistance and metal-insulator transition.…
A full implementation of the $ab$ $initio$ density functional plus dynamical mean field theory (DFT+DMFT) formalism to perform total energy calculations and structural relaxations is proposed and implemented. The method is applied to the…
Long viewed as passive elements, antiferromagnetic materials have emerged as promising candidates for spintronic devices due to their insensitivity to external fields and potential for high-speed switching. Recent work exploiting spin and…
Recently, evidences of superconductivity (SC) with onset $T_c$ above the McMillan limit have been detected in the La$_3$Ni$_2$O$_7$ ultrathin film grown on the LaSrAlO$_4$ substrate at ambient pressure. This progress opens a new era in the…
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…
Using density functional theory (DFT) based electronic structure calculations, the effects of morphology of semiconducting nano structures on the magnetic interaction between two magnetic dopant atoms as well as a possibility of tuning band…
The recent discovery of the superconductivity in the doped infinite layer nickelates $R$NiO$_2$ ($R$=La, Pr, Nd) is of great interest since the nickelates are isostructural to doped (Ca,Sr)CuO$_2$ having superconducting transition…
The recent observation of superconductivity in infinite-layer nickelates has brought intense debate on the established knowledge of unconventional superconductivity based on the cuprates. Despite many similarities, the nickelates differ…
We combine {\em ab initio} density functional theory (DFT) structural studies with DFT-based nonequilibrium Green function calculations to investigate how the presence of non-hexagonal rings affects electronic transport in graphitic…
High-transition-temperature ($T_{C}$) superconductivity is recently discovered in Ruddlesden-Popper (RP) nickelate films with extraordinarily strong oxidation. While investigating phase diagrams is essential for uncovering the…
Layered Nickelates have gained intensive attention as potential high-temperature superconductors, showing similarities and subtle differences to well-known Cuprates. This study introduces a modelling framework to analyze the tunability of…
The recent discovery of superconductivity in thin films of the bilayer Ruddlesden-Popper (RP) nickelate La$_3$Ni$_2$O$_7$ (La327) under compressive strain has generated enormous interest, opening up further opportunities to stabilize…
Motivated by recent experimental studies on superconductivity found in nickelate-based materials, we study the temperature dependence of the spin correlation and the superconducting pairing interaction within an effective two-band Hubbard…
Infinite-layer nickelate thin films materialize an intriguing new platform for high-temperature unconventional superconductivity, with LaNiO$_2$/SrTiO$_3$ as reference setup. We discuss the relative stability of the elementary interfaces of…
Understanding similarities and differences between the cuprate and nickelate superconductors is drawing intense current interest. Competing charge orders have been observed recently in the $undoped$ infinite-layer nickelates in sharp…
Carrier density is one of the key controlling factors of material properties, particularly in controlling the essential correlations in strongly correlated materials. Typically, carrier density is externally tuned by doping or gating and…
The square-planar layered nickelates R$_{n+1}$Ni$_n$O$_{2n+2}$ (R= Nd, $n=4-7$) have been recently shown to be superconducting without the need for chemical doping or pressure. Here, we examine the electronic structure of the analog…