相关论文: Ab initio study of charge doping effect on 1D poly…
We outline a Kohn-Sham-Dirac density-functional-theory (DFT) scheme for graphene sheets that treats slowly-varying inhomogeneous external potentials and electron-electron interactions on an equal footing. The theory is able to account for…
Systematic analysis of the planar resistivity, Hall effect and cotangent of the Hall angle for the electron-doped cuprates reveals underlying Fermi-liquid behavior even deep in the antiferromagnetic part of the phase diagram. The transport…
In the bilayer ReS$ _{2} $ channel of a field-effect transistor (FET), we demonstrate using Raman spectroscopy that electron doping (n) results in softening of frequency and broadening of linewidth of the in-plane vibrational modes, leaving…
Control of intramolecular spin alignment is studied theoretically in a model of polyene-based molecular magnets in which delocalized $\pi$ electrons are coupled with localized radical spins. In a previous paper [Phys. Rev. Lett. 90 (2003)…
We report temperature-dependent transport and x-ray diffraction measurements of the influence of Ti hole doping on the charge density wave (CDW) in 1T-Ta(1-x)Ti(x)S(2). Confirming past studies, we find that even trace impurities eliminate…
In this paper, we investigated structures and charge density waves, including its origin of CDW, by using first-principles calculations. Firstly, we performed structure searches of NbSe_2 under different pressures to explore the possible…
In this paper, the completed investigation of a possible superconducting phase in monolayer indium selenide is determined using first-principles calculations for both the hole and electron doping systems. The hole-doped dependence of the…
We compare the two-dimensional (2D) plasmon dispersion relations for monolayer graphene when the sample is doped with carriers in the conduction band and the temperature $T$ is zero with the case when the temperature is finite and there is…
In this paper, the work function of graphene doped by different metal adatoms and at different concentrations is investigated. Density functional theory is used to maximize the reduction of the work function. In general, the work function…
The experimental availability of ultra-high-mobility samples of graphene opens the possibility to realize and study experimentally the "hydrodynamic" regime of the electron liquid. In this regime the rate of electron-electron collisions is…
The ground-state properties of C$_{20}$ fullerene clusters are determined in the framework of the Hubbard model by using lattice density-functional theory (LDFT) and scaling approximations to the interaction-energy functional. Results are…
We study the electronic structure of diluted F atoms chemisorbed on graphene using density functional theory calculations. We show that the nature of the chemical bonding of a F atom adsorbed on top of a C atom in graphene strongly depends…
The charge distribution induced by external fields in finite stacks of graphene planes, or in semiinfinite graphite is considered. The interlayer electronic hybridization is described by a nearest neighbor hopping term, and the charge…
In order to obtain a reasonably accurate and easily implemented approach to many-electron calculations, we will develop a new Density Functional Theory (DFT). Specifically, we derive an approximation to electron density, the first term of…
Since lattice strain and charge density affect various material properties of graphene, a reliable and efficient method is required for quantification of the two variables. While Raman spectroscopy is sensitive and non-destructive, its…
In all theoretical treatments of electron transport through single molecules between two metal electrodes, a clear distinction has to be made between a coherent transport regime with a strong coupling throughout the junction and a Coulomb…
The distribution of net electric charge in graphene is investigated, using both a constitutive atomic charge-dipole interaction model and an approximate analytical solution to Laplace's equation. We demonstrate a strong size dependence of…
We introduce a system-independent method to derive effective atomic C$_6$ coefficients and polarizabilities in molecules and materials purely from charge population analysis. This enables the use of dispersion-correction schemes in…
Two-dimensional (2D) semiconductors are likely to dominate next-generation electronics due to their advantages in compactness and low power consumption. However, challenges such as high contact resistance and inefficient doping hinder their…
Employing the four-band tight-binding model we study theoretically the doping dependence of the spin response in the normal state of novel Fe-based pnictide superconductors. We show that the commensurate spin density wave (SDW) transition…