相关论文: Density-functional studies of tungsten trioxide, t…

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…

We revisited the problem of the stability of the superconducting state in RbxWO3 and identified the main causes of the contradictory data previously published. We have shown that the ordering of the Rb vacancies in the nonstoichiometric…

First-principles calculations were performed to investigate the electronic structure and the Fermi surface of the newly discovered low-temperature superconductor: fluorine-doped WO3. We find that F doping provides the transition of the…

Mechanical stresses and strains in the microstructure of cathode materials evolving during charge/discharge cycles can reduce the long-term stability of intercalation-type alkali-metal-ion batteries. In this context, crystalline compounds…

Potassium tungsten bronzes (K$_x$WO$_3$) are nonstoichiometric oxides in which alkali ions, i.e., K+, occupy one-dimensional tunnels of the hexagonal WO6 framework, enabling coupled ionic-lectronic transport. While their bulk and…

The band structure, density of states, and the Fermi surface of a tungsten oxide WO$_{2.9}$ with idealized crystal structure (ideal octahedra WO$_6$ creating a "square lattice") is obtained within the density functional theory in the…

Heavily doping graphene by intercalation can raise its Fermi level near an extended van Hove singularity, potentially inducing correlated electronic phases. Intercalation also modifies the band structure: dopants may hybridize with carbon…

We present a theoretical study of the structure and functionality of ferroelastic domain walls in tungsten trioxide, WO$_3$. WO$_3$ has a rich structural phase diagram, with the stability and properties of the various structural phases…

We report first-principles investigations of the coloration of WO$_3$ upon charge insertion, using sodium tungsten bronze (Na$_x$WO$_3$) as a model system. Our results explain well the systematic color change of Na$_x$WO$_3$ from dark blue…

We investigate the electronic structure and several properties, and topological character, of the cubic time-reversal invariant intermetallic compounds PbPd$_3$ and SnPd$_3$ using density functional theory based methods. These compounds…

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…

Using density functional methods we calculated structural and electronic properties of bulk chloroform and bromoform intercalated C60, C60 2CHX3 (X=Cl,Br). Both compounds are narrow band insulator materials with a gap between valence and…

The band structure, density of states, and the Fermi surface of a recently discovered superconductor, oxygen-deficient tungsten oxide WO$_{2.9}$ that is equivalent to W$_{20}$O$_{58}$, studied within the density functional theory (DFT) in…

Complex materials encompassing different phases of matter can display new photoinduced metastable states differing from those attainable under equilibrium conditions. These states can be realized when energy is injected in the material…

Halogen intercalation into the layered material tungsten ditelluride (WTe2) provides a unique pathway to tune its structural and electronic properties. In this study, we detail the synthesis and characterization of the new…

All optical femtosecond relaxation dynamics in a single crystal of mono-phosphate tungsten bronze (PO$_{2}$)$_{4}$(WO$_{3}$)$_{2m}$ with alternate stacking m=6 of WO$_{3}$ layers was studied through the three consequent charge density wave…

The electronic band structures of the parent compound Na0.3CoO2 and the hydrated superconductor Na0.3CoO2.1.3H2O were evaluated using the local spin density approximation (LSDA). Systematic analysis on the bands near the Fermi surface (FS)…

Heterostructures of transition metal oxides (TMO) perovskites represent an ideal platform to explore exotic phenomena involving the complex interplay between the spin, charge, orbital and lattice degrees of freedom available in these…

Novel imaging methods show that the mobile dopants in optimum doped La$_2$CuO$_{4+y}$ (LCO) get self-organized, instead of randomly distributed. Rigid-band models fail because of ordering of dopants and supercell calculations are required…

Using the hybrid exchange-correlation functional within the density-functional theory, we have systematically investigated the structural and electronic properties of MO (M = Be, Mg, Ca, Sr, Ba, Zn, Cd) in binary rocksalt (B1), zincblende…