相关论文: First principles calculation of lithium-phosphorus…

Intense "blue-green" phosphorescence is commonly observed in near colourless lab-grown high-pressure high-temperature (HPHT) diamonds following optical excitation at or above the indirect bandgap. We have employed a holistic combination of…

The effective crystal field in multi-orbital correlated materials can be either enhanced or reduced by electronic correlations with crucial consequences for the topology of the Fermi surface and, hence, on the physical properties of these…

The interaction of oxygen with noble metals such as silver has been an important topic of research for many decades. Here, we show occurrence of a peak in the density of states (DOS) at the Fermi level ($E_F$) when oxygen atoms occupy…

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…

We report high-resolution Compton profiles (CP's) of Al along the three principal symmetry directions at a photon energy of 59.38 keV, together with corresponding highly accurate theoretical profiles obtained within the local-density…

We review theories of phosphorescence in cyclometalated complexes. We focus primarily on pseudooctahedrally coordinated $t_{2g}^6$ metals (e.g., [Os(II)(bpy)$_3$]$^{2+}$, Ir(III)(ppy)$_3$ and Ir(III)(ptz)$_3$) as, for reasons that are…

A diagrammatic method is applied to study the effects of commensurability in two-dimensional disordered crystalline metals by using the particle-hole symmetry with respect to the nesting vector P_0={\pm{\pi}/a, {\pi}/a} for a half-filled…

We study the two-dimensional Kondo lattice model with an additional Heisenberg exchange between localized spins. In a first step we use mean-field theory with two order parameters. The first order parameter is a complex pairing amplitude…

Lightly-doped La$_{2-x}$Sr$_x$CuO$_4$ in the so-called "insulating" spin-glass/diagonal-stripe phase has been studied by angle-resolved photoemission spectroscopy. A quasi-particle (QP) peak crossing the Fermi level has been observed in the…

We propose a statistical model defined on the three-dimensional diamond network where the splitting of randomly selected nodes leads to a spatially disordered network, with decreasing degree of connectivity. The terminal state, that is…

Recently, there is a series of reports by Wang et al. on the superconductivity in K-doped p-terphenyl (KxC18H14) with the transition temperatures range from 7 to 123 Kelvin. Identifying the structural and bonding character is the key to…

We study the effect of doping on the electron-phonon interaction and on the phonon frequencies in doped semiconductors, taking into account the screening in presence of free carriers at finite temperature. We study the impact of screening…

Electronic density of states (DOS) at Fermi level has been investigated in ultrathin Ag films grown on Si(111)-(7x7) down to the two dimensional limit of a single atomic layer. Measurement of DOS at Fermi level by scanning tunneling…

Newly discovered Bi-O-S compounds remain an enigma in attempts to understand their electronic properties. A recent study of Bi$_{4}$O$_{4}$S$_{3}$ has shown it to be a mixture of two phases, Bi$_{2}$OS$_{2}$ and Bi$_{3}$O$_{2}$S$_{3}$, the…

When a magnetic moment is embedded in a metal, it captures itinerant electrons to form the Kondo cloud1,2, which can spread out over a few micrometres3,4. For a metal with dense magnetic impurities such that Kondo clouds overlap with each…

Ab-initio calculations have been performed to study the geometry and electronic structure of boron (B) and nitrogen (N) doped graphene sheet. The effect of doping has been investigated by varying the concentrations of dopants from 2 % (one…

A new approach is developed to calculate temperature dependent Seebeck coefficient of heavily doped systems by using Boltzmann transport theory and electron density of states (DOS) obtained from density functional calculations. This…

The electronic structure, lattice dynamics, and electron-phonon coupling of the boron-doped diamond are investigated using the density functional supercell method. Our results indicate the boron-doped diamond is a phonon mediated…

Electron tunneling experiments are used to probe Coulomb correlation effects in the single-particle density-of-states (DOS) of boron-doped silicon crystals near the critical density of the metal-insulator transition (MIT). At low energies,…

This study is carried out using first principles density functional theory calculations within gpaw code. Atomic size effect is analyzed and investigated by doping either Li, Cs or both on Barium doped BiFeO$_3$ (BFO) which belongs to…