相关论文: Electron-Phonon Interactions in C$_{28}$-derived M…

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…

We reveal that the periodic radius modulation peculiar to one-dimensional (1D) peanut-shaped fullerene (C$_{60}$) polymers exerts a strong influence on their low-frequency phonon states and their interactions with mobile electrons. The…

Superconductivity in the new polymerized C60 fullerite clathrate doped with simple metals was investigated through density functional theory methods. The phonon dispersion curves were systematically computed for the clathrate structures…

Based on the first-principles density functional theory electronic structure calculation, we investigate the possible phonon-mediated superconductivity in arsenene, a two-dimensional buckled arsenic atomic sheet, under electron doping. We…

The pi electrons of isolated fullerene anions C60^{n-} (n betwen 1 and 6) are a quite unique finite system of electrons with an attractive interaction due to exchange of intramolecular phonons. This interaction may overwhelm Hund's rule and…

For field-effect-doped fullerenes it was reported that the superconducting transition temperature Tc is markedly larger for C60.2CHX_3 (X=Cl, Br) crystals, than for pure C60. Initially this was explained by the expansion of the volume per…

C$_3$N$_4$ is a recently discovered phase of carbon nitrides with the tetragonal crystal structure [D.Laniel $\textit{et al.}$, Adv. Mater. 2023, 2308030] that is stable at ambient conditions. C$_3$N$_4$ is a semiconductor exhibiting…

We have investigated the electronic properties of a C_60 molecule in between carbon nanotube leads. This problem has been tackled within a quantum chemical treatment utilizing a density functional theory-based LCAO approach combined with…

We predict that electron-doped silicene is a good two-dimensional electron-phonon superconductor under biaxial tensile strain by first-principles calculations within rigid band approximation. Superconductivity transition temperature of…

Photoionization from atom-C60 hybrid levels in halogen endufullerene molecules, Cl@C60, Br@C60 and I@C60, are calculated using a linear response density functional method. Both the ordinary electron-configuration where the open shell…

We study heating and heat dissipation of a single \c60 molecule in the junction of a scanning tunneling microscope (STM) by measuring the electron current required to thermally decompose the fullerene cage. The power for decomposition…

A simple, yet accurate solution of the electron-phonon coupling problem in C_{60} is presented. The basic idea behind it is to be found in the parametrization of the ground state electronic density of the system calculated making use of…

The theory of electron-phonon interaction in the presence of strong correlation has been investigated in the present work. Due to the so called spin-charge separation, it is argued that the electron-phonon interaction in the strongly…

Effects on C$_{60}$ by thermal fluctuations of phonons, misalignment of C$_{60}$ molecules in a crystal, and other intercalated impurities (remaining C$_{70}$, oxygens, and so on) are simulated by disorder potentials. The…

Antimonene is a recently discovered two-dimensional semiconductor with exceptional environmental stability, high carrier mobility, and strong spin-orbit interactions. In combination with electric field, the latter provides an additional…

Advances in light sources and time resolved spectroscopy have made it possible to excite specific atomic vibrations in solids and to observe the resulting changes in electronic properties but the mechanism by which phonon excitation causes…

The interactions between atoms and molecules may be described by a potential energy function of the nuclear coordinates. Non-bonded interactions are dominated by repulsive forces at short range and attractive dispersion forces at long…

We present a first-principles study of the temperature- and density-dependent intrinsic electrical resistivity of graphene. We use density-functional theory and density-functional perturbation theory together with very accurate Wannier…

The electron-phonon interaction in monolayer graphene is investigated by using density functional perturbation theory. The results indicate that the electron-phonon interaction strength is of comparable magnitude for all four in-plane…

Coupling between $\sigma$-bonding electrons and phonons is generally very strong. To metallize $\sigma$-electrons provides a promising route to hunt for new high-T$_c$ superconductors. Based on this picture and first-principles density…