相关论文: The role of interstitial hydrogen in SrCoO$_{2.5}$…

The nature of order in low-temperature phases of some materials is not directly seen by experiment. Such "hidden orders" (HO) may inspire decades of research to identify the mechanism underlying those exotic states of matter. In insulators,…

We study the possibility of d0 ferromagnetism in the compound MgO doped with nitrogen (N). The Haldane-Anderson impurity model is formulated within the tight-binding approximation for determining the host band-structure and the…

Sr$_2$RuO$_4$ is an unconventional superconductor with a tetragonal structure, whereas Ca$_2$RuO$_4$ is a Mott insulator with orthorhombic symmetry. The substituted Ca$_{2-x}$Sr$_x$RuO$_4$ has yielded a rich phase diagram that is just…

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…

Co-intercalation is a potential approach to influence the voltage and mobility with which cations insert in electrodes for energy storage devices. Combining a robust thermodynamic model with first-principles calculations, we present a…

The $\alpha$ polymorph of V$_2$O$_5$ is one of the few known cathodes capable of reversibly intercalating multivalent ions such as Mg, Ca, Zn and Al, but suffers from sluggish diffusion kinetics. The role of H$_2$O within the electrolyte…

It is shown that substitution of C or N for O recently proposed as a way to create ferromagnetism in otherwise nonmagnetic oxide insulators is curtailed by formation of impurity pairs, and the resultant C2 spin=1 dimers as well as the…

Materials with a coexistence of magnetic and ferroelectric order (i.e., multiferroics) provide an efficient route for the control of magnetism by electric fields. Unfortunately, a long-sought room temperature multiferroic with strongly…

We study possible superconductivity in a carrier-doped iridium oxide insulator Sr$_{2}$IrO$_{4}$ based on an effective $t_{2g}$ three-orbital Hubbard model on the square lattice with a large spin-orbit coupling (SOC). Numerically solving…

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 electronic structure of interstitial hydrogen in a compound semiconductor FeS$_2$ (naturally $n$-type) is inferred from a muon study. An implanted muon (Mu, a pseudo-hydrogen) forms electronically different defect centers discerned by…

For a nitrogen dimer in insulating MgO, a ferromagnetic coupling between spin-polarized $2p$-holes is revealed by calculations based on the density functional theory amended by an on-site Coulomb interaction and corroborated by the Hubbard…

Strongly correlated materials are characterized by the presence of electron-electron interactions in their electronic structure. They often have remarkable properties and transitions between competing phases of very different electronic and…

The density functional plus dynamical mean-field theory is used to study the spin excitation spectra of SrRu$_2$O$_6$. A good quantitative agreement with experimental spin excitation spectra is found. Depending on the size of the Hund's…

The (SrTiO$_3$)$_m$/(SrVO$_3$)$_n$ $d^0-d^1$ multilayer system is studied with first principles methods through the observed insulator-to-metal transition with increasing thickness of the SrVO$_3$ layer. When correlation effects with…

A study based on density functional theory calculations was performed for the three charge states of interstitial hydrogen in Yttria. The present calculations were carried out by employing the GGA-PBE and the HSE06 exchange-correlation…

Room-temperature ferromagnetism has been recently discovered in Co-doped TiO$_2$ rutile. Our $ab$ $initio$ density-functional theory investigations show that the substitutional Co ions incorporated into TiO$_2$ rutile tend to cluster and…

Experimentally Cr doping in the rutile phase of VO$_2$ is found to stabilize a charge ordered ferromagnetic insulating state in the doping range of 10\% to 20\%. In this work, we investigated its origin at 12.5\% Cr doping using a…

We explore possible superconducting states in $t_{2g}$ multi-orbital correlated electron systems with strong spin-orbit coupling (SOC). In order to study such systems in a controlled manner, we employ large-scale dynamical mean-field theory…

The recently-discovered ``ladder'' compound LaCuO$_{2.5}$ has been found to admit hole doping without altering its structure of coupled copper oxide ladders. While susceptibility measurements on the parent compound suggest a spin gap and a…