Related papers: Ab initio study of charge doping effect on 1D poly…
Quasi-free standing graphene (QFG) obtained by the intercalation of a hydrogen layer between a SiC surface and the graphene is recognized as an excellent candidate for the development of graphene based technology. In addition, the recent…
Dimerization and subsequent aggregation of polymers and biopolymers often occur under nonequilibrium conditions. When the initial state of the polymer is not collapsed or the final folded native state, the dynamics of dimerization can…
A central question in the high temperature cuprate superconductors is the fate of the parent Mott insulator upon charge doping. Here we use scanning tunneling microscopy to investigate the local electronic structure of lightly doped cuprate…
Using density-functional calculations, we show that electron or hole doped graphene can strongly change the mobility of adsorbed atoms H and O. Interestingly, charge doping affects the diffusion of H and O in the opposite way, namely,…
We investigate the conductivity of doped graphene in the semiclassical Boltzmann limit, as well as the conductivity minimum within the self-consistent transport theory. Using the hard-disk model for a two-dimensional distribution of…
We study the changes in the Fermi surface with electron doping in the LaFeAsO$_{1-x}$F$_x$ superconductors with density-functional supercell calculations using the linearized augmented planewave (LAPW) method. The supercell calculations…
Doped free carriers can substantially renormalize electronic self-energy and quasiparticle band gaps of two-dimensional (2D) materials. However, it is still challenging to quantitatively calculate this many-electron effect, particularly at…
We theoretically investigate inhomogeneity effects on the charges, electric field gradients and site-projected densities of states in HgBa$_2$CuO$_{4+\delta}$. We find pronounced differences in the doping-induced number of holes at…
The transport and optical properties of the Nb-doped Cs(V$_{1-x}$Nb$_{x}$)$_{3}$Sb$_{5}$ with x = 0.03 and 0.07 have been investigated and compared with those of the undoped CsV$_{3}$Sb$_{5}$. Upon Nb doping, the charge-density wave (CDW)…
Lewis acids like tris(pentafluorophenyl)borane (BCF) offer promising routes for efficient $p$-doping of organic semiconductors. The intriguing experimental results achieved so far call for a deeper understanding of the underlying doping…
Ordinary doping by electrons (holes) generally means that the Fermi level shifts towards the conduction band (valence band) and that the conductivity of free carriers increases. Recently, however, some peculiar doping characteristics were…
The Peierls instability, the spontaneous dimerization of a one-dimensional metallic chain at half filling, is a paradigmatic mechanism for charge-density-wave (CDW) formation. Here we test its robustness under finite doping and interchain…
We investigate charge transport in C$_{60}$-based single-molecule junctions with graphene electrodes employing a combination of density functional theory (DFT) electronic structure calculations and Landauer transport theory. In particular,…
Effects of the backward scattering with large momentum transfer are examined in two-dimensional electron system with a special emphasis on electrons around ($\pi$,0), (0,$\pi$). The phase diagram is shown in the plane of temperature $T$ and…
Adsorbed transition metal atoms can have partially filled $d$- or $f$-shells due to strong on-site Coulomb interaction. Capturing all effects originating from electron correlation in such strongly correlated systems is a challenge for…
By using first principles calculations we report a chemical doping induced gap in graphene. The structural and electronic properties of CrO$_3$ interacting with graphene layer are calculated using ab initio methods based on the density…
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…
We propose a "DFT+dispersion" treatment which avoids double counting of dispersion terms by deriving the dispersion-free density functional theory (DFT) interaction energy and combining it with DFT-based dispersion. The formalism involves…
Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…
We investigate electron charge decoherence in a laterally-coupled single-electron semiconductor double quantum dot through electron-phonon interaction. We analytically and numerically evaluate the relaxation and dephasing rates due to…