Related papers: Electron-Phonon Interactions in C$_{28}$-derived M…
Conventional and unconventional superconductivity, respectively, arise from attractive (electron-phonon) and repulsive (many-body Coulomb) interactions with fixed-sign and sign-reversal pairing symmetries. Although heavy-fermions, cuprates,…
Stimulated by the recent observation of {\pi}-{\pi} interactions between C60 and corannulene subunits in a molecular tweezer arrangement (J. Am. Chem. Soc. 2007, 129, 3842), a density functional theory study was performed to analyze the…
We report tunneling measurements of the electron-phonon (e-ph) interaction in superconducting MgB$_2$ using the MgB$_2$-I-Nb junctions, where I stands for insulator. The phonon structure in tunneling density of states in MgB$_2$ clearly…
A new quantum-theoretical derivation of the elastic and inelastic scattering probability of He atoms from a metal surface, where the energy and momentum exchange with the phonon gas can only occur through the mediation of the surface…
Density functional calculations of the electronic structure of the complex hydride NaAlH4 and the reference systems NaH and AlH3 are reported. We find a substantially ionic electronic structure for NaAlH4, which emphasizes the importance of…
We use determinant quantum Monte Carlo to study the single particle properties of quasiparticles and phonons in a variant of the two-dimensional Holstein model that includes an additional non-linear electron-phonon (e-ph) interaction. We…
We perform a high-throughput screening on phonon-mediated superconductivity in ternary metal diboride structure with alkali, alkaline earth, and transition metals. We find 17 ground states and 78 low-energy metastable phases. From fast…
In this work we investigate doping and temperature dependences of electronic structure of system with strong electronic correlations and strong electron-phonon interaction modeling cuprates in the frameworks of the three-band p-d-Holstein…
Recently, Mitsuhashi et al., have observed superconductivity with transition temperature up to 18 K in potassium doped picene (C22H14), a polycyclic aromatic hydrocarbon compound [Nature 464 (2010) 76]. Theoretical analysis indicate the…
The phonon and electronic properties, the Eliashberg function and the temperature dependence of resistance of electride Ca2N are investigated by the DFT-LDA plane-wave method. The phonon dispersion, the partial phonon density of states and…
We use first-principles methods to study doped strong ferroelectrics (taking BaTiO$_3$ as a prototype). Here we find a strong coupling between itinerant electrons and soft polar phonons in doped BaTiO$_3$, contrary to Anderson/Blount's…
CaBi$_2$ is a recently discovered type-I superconductor with $T_c=2$~K and a layered crystal structure. In this work electronic structure, lattice dynamics and electron-phonon interaction are studied, with a special attention paid to the…
In our recent paper we presented empirical evidences suggesting that electrons in cuprate superconductors are strongly coupled to unscreened c-axis polar phonons. In the overdoped regime the c-axis metallizes and we present here simple…
Heat dissipation in current-carrying cryogenic nanostructures is problematic because the phonon density of states decreases strongly as energy decreases. We show that the Coulomb interaction can prove a valuable resource for carrier cooling…
The structural, electronic, lattice dynamics, electron-phonon coupling, and superconducting properties of the alkali-metal hydride RbH, metalized through electron-doping by the construction of the solid-solution Rb$_{1-x}$Sr$_x$H, are…
Recently, a new organic superconductor, K-intercalated Picene with high transition temperatures $T_c$ (up to 18\,K) has been discovered. We have investigated the electronic properties of the undoped relative, solid picene, using a…
We investigate the ${\rm H_3S}$ phase of sulphur hydride under high pressure $\simeq$ 200 GPa by means of {\it ab-initio} calculations within the framework of the density-functional theory (DFT) with the PBE0 hybrid exchange-correlation…
We propose a fully $ \textit{ab initio} $ approach to predicting thermal attenuation in elastic helium atom scattering amplitudes, validated through strong agreement with experiments on Nb(100) and (3$\times$1)-O/Nb(100) surfaces. Our…
The layered graphene systems exhibit the rich and unique excitation spectra arising from the electron-electron Coulomb interactions. The generalized tight-binding model is developed to cover the planar/buckled/cylindrical structures,…
Hybrid systems consisting of metal-fullerene composites exhibit intriguing properties but often suffer from thermal instability. With proper control, such instability can be harnessed to enable the formation of sophisticated nanostructures…