Related papers: Hole doping in a negative charge transfer insulato…
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…
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…
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…
The insulator to metal transition in LaTiO_3 induced by La substitution via Sr is studied within multi-band exact diagonalization dynamical mean field theory at finite temperatures. It is shown that weak hole doping triggers a large…
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…
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…
Modulation of the charge carrier density in a Mott material by remote doping from a highly doped conventional band insulator is proposed to test theoretical predictions of band filling control of the Mott metal-insulator transition without…
Using a combination of {\it ab initio} bandstructure methods and dynamical mean-field theory we study the single-particle spectrum of the prototypical charge-transfer insulator NiO. Good agreement with photoemission and…
One of the major puzzles in condensed matter physics has been the observation of a Mott-insulating state away from half-filling. The filling-controlled Mott insulator-metal transition, induced via charge-carrier doping, has been extensively…
By means of first principles schemes based on magnetically constrained density functional theory and on the band unfolding technique we study the effect of doping on the conducting behaviour of the Lifshitz magnetic insulator NaOsO3.…
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…
Recent reports reveal that isothermal chemical doping of hydrogen in correlated complex oxides such as perovskite nickelates (e.g. NdNiO3) can induce a metal-to-insulator transition (MIT) without the need for temperature modulation. In this…
Rutile ($R$) phase VO$_2$ is a quintessential example of a strongly correlated bad-metal, which undergoes a metal-insulator transition (MIT) concomitant with a structural transition to a V-V dimerized monoclinic phase below T$_{MIT} \sim…
We investigated the metal-insulator transition for epitaxial thin films of the perovskite CaFeO3, a material with a significant oxygen ligand hole contribution to its electronic structure. We find that biaxial tensile and compressive strain…
Substitution of La by Sr in the 25% Ni doped charge transfer insulator LaFeO3 creates structural changes that inflect the electrical conductivity caused by small polaron hopping via exchange interactions and charge transfer. The…
The recent observation of superconductivity in infinite-layer Nd$_{1-x}$Sr$_x$NiO$_2$ thin films has attracted a lot of attention, since this compound is electronically and structurally analogous to the superconducting cuprates. Due to the…
The room temperature (300 K) electronic structure of pulsed laser deposited LaNi_{x}V_{1-x}O_{3} thin films have been demonstrated. The substitution of early-transition metal (TM) V in LaVO_{3} thin films with late-TM Ni leads to the…
The lattice response of a prototype Mott insulator, SmTiO3, to hole doping is investigated with atomic-scale spatial resolution. SmTiO3 films are doped with Sr on the Sm site with concentrations that span the insulating and metallic sides…
Diamond, a well-known wide-bandgap insulator, becomes a low-temperature superconductor upon substitutional doping of carbon with boron. However, limited boron solubility and significant lattice disorder introduced by boron doping prevent…
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…