Related papers: Doping Effects and Electronic States in C60-Polyme…
By means of first principles schemes based on magnetically constrained density functional theory and on the band unfolding technique we study the effect of doping on the conducting behaviour of the Lifshitz magnetic insulator NaOsO3.…
The thermodynamic, kinetic and magnetic properties of the hydrogen monomer on doped graphene layers were studied by ab initio simulations. Electron doping was found to heighten the diffusion potential barrier, while hole doping lowers it.…
In the framework of the two-band model of a doped semiconductor the self-consistent equations describing the transition into the excitonic insulator state are obtained for the 2D case. It is found that due to the exciton-electron…
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…
WTe$_2$ is a multifunctional quantum material exhibiting numerous emergent phases in which tuning of the carrier density plays an important role. Here we demonstrate two non-monotonic changes in the electronic structure of WTe$_2$ upon…
By applying the projection technique to the computation of excitation energies, we study the correlation effects on the band gap of conducting polymers. In the presence of an additional electron or hole, the correlation induces a…
Silicon quantum dots are nanomaterials that are attractive candidates for photovoltaic applications. Doping of these materials creates p-n junctions and is important for solar cells. In this work, we present a first-principles study of the…
We discuss doping dependencies of the electronic structure and Fermi surface of the monolayer Tl$_{2-x}$Cu$_x$Ba$_2$CuO$_{6+\delta}$ (Tl2201). The TlO bands are found to be particularly sensitive to doping in that these bands rapidly move…
We investigate the nature of the electronic ground state and electron-lattice couplings for doped chains of CuO_4 plaquettes or CuO_6 octahedra. The undoped configuration implies here Cu 3d^9 and O 2p^6 formal valence states. The results of…
The first-principles simulation of the electronic structure of organic semiconductors in solution poses a number of challenges that are not trivial to address simultaneously. In this work, we investigate the effects and the mutual interplay…
Using first-principles density functional theory calculations, we investigated the effect of charge doping in a LaNiO$_3$/SrTiO$_3$ superlattice. The detailed analysis based on two different simulation methods for doping clearly shows that…
Within the t-t'-J model, the doping dependence of charge dynamics in electron-doped cuprates is studied. The conductivity spectrum shows a pseudogap structure with a low-energy peak appearing at $\omega\sim 0$ and an rather sharp…
A comparative study of the electrical and optical properties has been done on 3d-doped TiO$_2$. Ti$_{1-x}$M$_x$O$_2$ (M= Sc, V, Cr, Mn, Fe, Co, Ni, Cu, Zn) powder and its corresponding pellets, with doping concentration $x= 0.05$. The…
The effects of doping on the electronic evolution of the Mott insulating state have been extensively studied in efforts to understand mechanisms of emergent quantum phases of materials. The study of these effects becomes ever more…
The weak-coupling quantum phase diagrams of the one-dimensional (1D) Holstein-Hubbard and Peierls-Hubbard models are computed near half-filling, using a multi-step renormalization group technique. If strong enough, the electron-phonon…
We report electronic Raman scattering measurements on Bi$_2$Sr$_2$(Y$_{1-x}$Ca$_x$)Cu$_2$O$_{8+\delta}$ single crystals at different doping levels. The dependence of the spectra on doping and on incoming photon energy is analyzed for…
The n-type tensile-strained Ge can be used as high-efficient light-emitting materials. To reveal the influence of n-type doping on the electronic structure of Ge, we have computed the electronic structure of P, As and Sb doped Ge using…
Empirical evidence in heavy fermion, pnictide, and other systems suggests that unconventional superconductivity appears associated to some form of real-space electronic order. For the cuprates, despite several proposals, the emergence of…
The search for semiconductors with high thermoelectric figure of merit has been greatly aided by theoretical modeling of electron and phonon transport, both in bulk materials and in nanocomposites. Recent experiments have studied…
Recent experiments on the amorphous magnetic semiconductor Gd_x Si_{1-x}, Phys. Rev. Lett. 77, 4652 (1996), ibid 83, 2266 (1999), ibid 84, 5411 (2000), ibid 85, 848 (2000), have revealed an insulator-metal transition (i-m-t), as a function…