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

We perform single- and multi-band Migdal-Eliashberg (ME) calculations with parameters exctracted from density functional theory (DFT) simulations to study superconductivity in the electric-field-induced 2-dimensional hole gas at the…

By means of first-principles density-functional theory (DFT) calculations, we perform a comparative analysis of the electronic and magnetic properties of transition metal-doped TiO$_2$. The electronic band gaps of Ti$_x$M$_{1-x}$O$_2$,…

We have measured the Kondo effect in a quantum ring connected to three terminals. In this configuration non-linear transport measurements allow to check which lead contributes to the Kondo density of states (DOS) and which does not. When…

The spin-orbit interaction can cause a nonvanishing density of states (DOS) within the minority-spin band gap of half-metals around the Fermi level. We examine the magnitude of the effect in Heusler alloys, zinc-blende half metals and…

We theoretically investigate the Cooper-pair symmetry to be realized in hole-doped monolayer MoS$_2$ by solving linearized BCS gap equations on the three-orbital attractive Hubbard-like model in the presence of the atomic spin-orbit…

We establish that a doping-driven first-order metal-to-metal transition, from a pseudogap metal to Fermi Liquid, can occur in correlated quantum materials. Our result is based on the exact Dynamical Mean Field Theory solution of the Dimer…

The electronic structure of Li-doped Ni$_{1-x}$Fe$_x$O has been investigated using photoemission spectroscopy (PES) and x-ray absorption spectroscopy (XAS). The Ni $2p$ core-level PES and XAS spectra were not changed by Li doping. In…

Based on the first-principles electronic structure calculations, we investigate the magnetic and electronic properties of transition-metal-doped Pb$_{10}$(PO$_4$)$_6$O with the Pb atom substituted by various transition metals. The $3d$…

After theoretical determination of the internal structural coordinates in Li$_2$Pd$_3$B, we calculate and analyze its electronic structure and obtain the frequencies of the two $A_g$ phonons (40.6 meV for nearly pure Li mode, 13.0 meV for…

The electronic density of states (DOS) quantifies the distribution of the energy levels that can be occupied by electrons in a quasiparticle picture, and is central to modern electronic structure theory. It also underpins the computation…

The effects of Fe dopants in (Li$_{0.8}$Fe$_{0.2}$OH)FeSe on the electronic band structure are investigated by band unfolding ($k$-projection) technique based on first-principles supercell calculations. Doping 20\% Fe into the LiOH layers…

Heavily doped Ba$_{1-x}$K$_{x}$Mn$_{2}$As$_{2}$ ($x$=0.19 and 0.26) single crystals were successfully grown, and investigated by the measurements of resistivity and anisotropic magnetic susceptibility. In contrast to the antiferromagnetic…

A few studies have been recently presented for the existence of oxygen in diamond, for example, the N3 EPR centres have been theoretically and experimentally assigned the model made up from complex of substitutional nitrogen and…

The phenomenally large enhancement in conductivity observed when Li-doped MgO crystals are oxidized at elevated temperatures was investigated by dc and ac electrical measurements in the temperature interval 250-673 K. The concentration of…

The evolution of the density of states (DOS) and conductivity as function of well controlled doping levels in OC_1C_10-poly(p-phenylene vinylene) [OC_1C_10-PPV] doped by FeCl_3 and PF_6, and PF_6 doped polypyrrole (PPy-PF_6 have been…

Using first-principles density functional theory calculations, we investigate the geometries, electronic structures, and thermodynamic stabilities of substitutionally doped phosphorene sheets with group III, IV, V, and VI elements. We find…

We study the concentration dependence of the superconducting critical temperature Tc in a boron-doped diamond. We evaluate the density of states at Fermi level within the dynamical cluster approximation obtaining higher values than from the…

Possibility for collectivization of acceptor states in a semiconductor, converting it to metal, is discussed within the scope of Anderson s-d hybride model. This model is generalized for multicomponent band structure and composite acceptor…

Recent work on atomic-precision dopant incorporation technologies has led to the creation of both boron and aluminum $\delta$-doped layers in silicon with densities above the solid solubility limit. We use density functional theory to…

Density functional theory is used to systematically study the electronic and magnetic properties of doped MoS$_2$ monolayers, where the dopants are incorporated both via S/Mo substitution or as adsorbates. Among the possible substitutional…