Related papers: High-density electron doping of SmNiO$_3$ from fir…

Using density functional theory (DFT), this work explores barium zirconate doped with nitrogen. In addition, we used density functional theory (DFT) to study the BaZrO$_3$'s electrical, optical, and structural properties, and we found that…

We report a systematic study of electron doping of Sr2RuO4 by non-isovalent substitution of La^(3+) for Sr^(2+). Using a combination of de Haas-van Alphen oscillations, specific heat, and resistivity measurements, we show that electron…

The addition of electron donors to the vacant A site of defect-perovskite structure tungsten trioxide causes a series of structural and chemical phase transitions; for instance, in the well-known case of the sodium tungsten bronzes…

The last few decades has seen the rapid growth of interest in the bulk perovskite-type transition metal oxides SrVO$_3$ and SrTiO$_3$. The electronic configuration of these perovskites differs by one electron associated to the transition…

First principles calculations through density functional theory (DFT)+$U$ method were performed to assess the effect of Li interstitial doping on the optoelectronic properties of NiO and of cubic, hexagonal, and monoclinic WO$_3$. The…

Recently, superconductivity was discovered in the infinite layer of hole-doped nickelates NdNiO$_{2}$. Contrary to this, superconductivity in LaNiO$_{2}$ is still under debate. This indicates the crucial role played by the $f$ electrons on…

As a two-dimensional material with a hollow hexatomic ring structure, N\'eel-type anti-ferromagnetic (AFM) GdI3 can be used as a theoretical model to study the effect of electron doping. Based on first-principles calculations, we find that…

Motivated by the recently reported signatures of superconductivity in trilayer La$_4$Ni$_3$O$_{10}$ under pressure, we comprehensively study this system using {\it ab initio} and random-phase approximation techniques. Without electronic…

Analysis of the band structure of TiS$_3$ single-layers suggests the possibility of changing their physical behaviour by injecting electron carriers. The anisotropy of the valence and conduction bands is explained in terms of their complex…

In this paper we investigate the electronic and superconducting properties in nickelate compounds of NiO2 through Perturbative Density Functional Theory (P-DFT) and multi-band BCS theory. We consider three different cases of study (i) the…

We present a density-functional theory (DFT) study of the structural, electronic, and chemical bonding behaviour in germanium (Ge)-doped vanadium dioxide (VO$_2$). Our motivation is to explain the reported increase of the metal-insulator…

Motivated by recent photoemission measurements on the La$_{0.8}$Sr$_{0.2}$NiO$_2$, we carry out a systematic study of the infinite-layer nickelate using both dynamical mean-field theory and density matrix embedding theory. The renormalized…

Density functional calculations are used to investigate the doping dependence of the electronic structure and magnetic properties in hexagonal Na$_x$CoO$_2$. The electronic structure is found to be highly two dimensional, even without…

The evolution of the electronic properties of electron-doped (Sr{1-x}La{x})2IrO4 is experimentally explored as the doping limit of La is approached. As electrons are introduced, the electronic ground state transitions from a spin-orbit Mott…

To understand the superconductivity recently discovered in Nd$_{0.8}$Sr$_{0.2}$NiO$_2$, we carried out LDA+DMFT (local density approximation plus dynamical mean-field theory) and magnetic force response calculations. The on-site correlation…

We report the thermoelectric properties (Seebeck coefficient, thermal conductivity, and electrical resistivity) of lightly doped single crystals of (001)-oriented SrTiO3 (STO). Hall effect measurements show that electron doping around 10^-5…

Oxide semimetals exhibiting both nontrivial topological characteristics stand as exemplary parent compounds and multiple degrees of freedom, offering great promise for the realization of novel electronic states. In this study, we present…

Electron correlation and long-range magnetic ordering have a significant impact on the electronic structure and physical properties of solids. Here, we investigate the electronic structure of ilmenite MnTiO$_{3}$ using room temperature…

We study magnetism in the electron-doped infinite-layer nickelate NdNiO$_2$. We perform an unrestricted Hartree-Fock calculation for a tight-binding model which contains both nickel and neodymium orbitals. We reproduce the self-doping…

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…