Related papers: Ab initio wavefunction analysis of electron remova…
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 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…
High-transition-temperature superconductivity arises in copper oxides when holes or electrons are doped into the CuO2 planes of their insulating parent compounds. While hole-doping quickly induces metallic behavior and superconductivity in…
After the significant discovery of the hole-doped nickelate compound Nd$_{0.8}$Sr$_{0.2}$NiO$_2$, an analysis of the electronic structure, orbital components, Fermi surfaces and band topology could be helpful to understand the mechanism of…
To investigate the detailed magnetic properties of a recently discovered superconducting nickelate Nd6Ni5O12, we performed the first-principles electronic structure calculation based on density functional theory. The band dispersion,…
The pairing mechanism in cuprates remains as one of the most challenging issues in the field of condensed matter physics. The unique 3d9 electron orbital of the Cu2+ ionic states in cuprates is supposed to be the major player for the…
In the cuprate superconductor $YBa_2Cu_3O_{6+x}$, hole doping in the $CuO_2$ layers is controlled by both oxygen content and the degree of oxygen-ordering. At the composition $\rm YBa_2Cu_3O_{6.35}$, the ordering can occur at room…
High temperature cuprate superconductivity remains a defining problem in condensed matter physics. Among myriad approaches to addressing this problem has been the study of alternative transition metal oxides with similar structures and 3d…
The electronic ground state in high-$T_{\rm c}$ cuprates where the superconducting state is suppressed by Ni substitution has been investigated in La$_{2-x}$Sr$_x$Cu$_{1-y}$Ni$_y$O$_4$ from the specific heat and muon spin relaxation…
The insulator to metal phase transition in NiO is studied within the framework of reduced density matrix functional theory and density functional theory. We find that the spectral density obtained using reduced density matrix functional…
We report the phase diagram of Nd$_{1-x}$Sr$_x$NiO$_2$ infinite layer thin films grown on SrTiO$_3$. A superconducting dome spanning $0.125 < x < 0.25$ is found, remarkably similar to cuprates, albeit over a narrower doping window. However,…
Superconductivity in the electric field-effect doped infinite layer compound CaCuO2 is considered. It is argued that in the superconducting CuO2 layer, next to the insulating Al2O3 overlayer, the coordination of the Cu2+ ions by oxygens is…
Topotactic reduction utilizing metal hydrides as reagents emerges as an effective approach to achieve exceptionally low oxidization states of metal ions and unconventional coordination networks. This method opens avenues to the development…
Combining the complementary capabilities of two of the most powerful modern computational methods, we find superconductivity in both the electron- and hole-doped regimes of the two-dimensional Hubbard model (with next nearest neighbor…
One of the central questions in the cuprate research is the nature of the "normal state" which develops into high temperature superconductivity (HTSC). In the normal state of hole-doped cuprates, the existence of charge density wave (CDW)…
The insulator/metal transition induced by hole-doping due to neodymium vacancies of the Mott- Hubbard antiferromagnetic insulator, Nd1-xTiO3, is studied over the composition range 0.010(6) < x < 0.243(10). Insulating p-types conduction is…
A description of phonon dynamics and charge response of the $n$-doped high-temperature superconductor (HTSC) NdCuO is presented based upon a microscopic modeling of the electronic density response. This is accomplished starting from the…
We carried out a comprehensive study of the electronic, magnetic, and thermodynamic properties of Ni-doped ZrTe$_2$. High quality Ni$_{0.04}$ZrTe$_{1.89}$ single crystals show a possible coexistence of charge density waves (CDW,…
Recently discovered superconducting infinite-layer nickelates $R$NiO$_2$ ($R$=Nd, La, Pr) attracts increasing attention as a similar system to cuprates. Both $R$NiO$_2$ and YBCO cuprates display the three-dimensional (3D) CDW with wave…
The discovery of superconductivity in nickelates has generated significant interest in condensed matter physics. Nickelate superconductors, which are hole-doped within the layered structure of RNiO$_2$, share structural similarities with…