相关论文: Orbital-hybridization-created optical excitations …
The optical/infrared properties of films of vanadium dioxide (VO2) and vanadium sesquioxide (V2O3) have been investigated via ellipsometry and near-normal incidence reflectance measurements from far infrared to ultraviolet frequencies.…
Motivated by the high temperature superconductivity observed in the bilayer nickelate La$_3$Ni$_2$O$_7$ and the spectroscopic evidences of strong electron correlations in this compound, we address the role of its multiorbital electron…
MXene and its derivatives have attracted considerable attention for potential application in energy storage like batteries and supercapacitors owing to its ultrathin metallic structures. However, the complexity of the ionic and electronic…
Motivated by the unusual features observed in the transport properties of the ferromagnetic "bad metal" $SrRuO_{3}$, we construct a model incorporating essential features of the realistic structure of this nearly cubic material. In…
We study the generation of collective orbital modes, their evolution, and the characteristic nonlinear optical response induced by them in a photoinduced orbital-ordered correlated oxide using real-time simulations based on an interacting…
We report resonant inelastic x-ray scattering experiments of the orbital ordered manganite LaMnO3. When the incident photon energy is tuned near the Mn K absorption edge, the spectra reveal three features at 2.5 eV, 8 eV and 11 eV. The 8 eV…
The interface between the insulators LaAlO$_3$ and SrTiO$_3$ accommodates a two-dimensional electron liquid (2DEL) -- a high mobility electron system exhibiting superconductivity as well as indications of magnetism and correlations. While…
Conversion reaction is one of the most important chemical processes in energy storage such as lithium ion batteries. While it is generally assumed that the conversion reaction is initiated by ion intercalation into the electrode material,…
High-entropy oxides (HEOs), as multi-component ceramics with high configurational entropy, have been of recent interest due to their attractive properties including photocatalytic activity for H2 production and CO2 conversion. However, the…
Electronic structure of recently discovered isotypic ternary borides Li$_2$Pd$_3$B and Li$_2$Pt$_3$B, with noncentrosymmetric crystal structures, is studied with a view to understanding their superconducting properties. Estimates of the…
The orbital degree of freedom in rare-earth nickelates is typically inactive across the temperature-driven metal-insulator transition, where the system develops two inequivalent Ni sites associated with Ni-O bond disproportionation and…
We propose an unexplored class of absorbing materials for high-efficiency solar cells: heterostructures of transition-metal oxides. In particular, LaVO_3 grown on SrTiO_3 has a direct band gap ~1.1 eV in the optimal range as well as an…
Comparison is made of the electronic structure of the little-studied layered transition metal oxide LiNbO$_2$ with that of Na$_x$CoO$_2$, which has attracted tremendous interest since superconductivity was discovered in its hydrate.…
The structural, electronic, and optical properties of twelve multicomponent oxides with layered structure, RAMO$_4$, where R$^{3+}$=In or Sc; A$^{3+}$=Al or Ga; and M$^{2+}$=Ca, Cd, Mg, or Zn, are investigated using first-principles density…
Motivated by the recently renewed interest in the superconducting bismuth perovskites, we investigate the electronic structure of the parent compounds ABiO$_{3}$ (A= Sr, Ba) using $ab$ $initio$ methods and tight-binding (TB) modeling. We…
Using density functional theory we investigate the lattice instability and electronic structure of recently discovered ferroelectric metal LiOsO$_3$. We show that the ferroelectric-like lattice instability is related to the Li-O distortion…
The electronic and optical properties of self-trapped holes in kappa-phase orthorhombic Ga2O3 in conjunction with isoelectronic and acceptor dopants were studied using hybrid density functional theory. Hole trapping was found to be…
We investigate the electronic properties of the three-dimensional stripyhoneycomb $\gamma$-Li$_2$IrO$_3$ via relativistic density functional theory calculations as well as exact diagonalization of finite clusters and explore the details of…
Rutile TiO2 is a paradigmatic transition metal oxide with applications in optics, electronics, photocatalysis, etc., that are subject to pervasive electron-phonon interaction. To understand how energies of its electronic bands, and in…
Finding novel atomically-thin heterostructures and understanding their characteristic properties are critical for developing better nanoscale optoelectronic devices. In this study, we investigate the electronic and optical properties of…