相关论文: First-principles Calculation of Superconductivity …

The quest to govern the driving forces behind superconductivity and gain control over the superconducting transition temperature $T_{c}$ is as old as the phenomenon itself. Microscopically, this requires a proper understanding of the…

By means of the first-principles density-functional theory calculation and Wannier interpolation, electron-phonon coupling and superconductivity are systematically explored for boron-doped LiBC (i.e. LiB$_{1+x}$C$_{1-x}$), with $x$ between…

We have studied the lattice dynamics, electron-phonon coupling, and superconducting properties of $\alpha$-MoB$_2$, as a function of applied pressure, within the framework of density functional perturbation theory using a mixed-basis…

Using electronic structure calculation we study the superconducting properties of the theoretically-devised superconductor MS1-LiB (LiB). We calculate the electron-phonon coupling ($\lambda=0.62$) and the phonon frequency logarithmic…

The highest superconducting temperature T$_c$ observed in any elemental metal (Li with T$_c$ ~ 20 K at pressure P ~ 40 GPa) is shown to arise from critical (formally divergent) electron-phonon coupling to the transverse T$_1$ phonon branch…

Using density-functional-based methods, we show that the hole-doped Li_{x}BC and Na_{x}BC in P6_{3}/mmc crystal structure and C_{x} in graphite structure are capable of showing superconductivity, possibly with a T_{c} much higher than that…

The phonon-mode decomposition of the electron-phonon coupling in the MgB2-like system Li_{1-x}BC is explored using first principles calculations. It is found that the high temperature superconductivity of such systems results from extremely…

Using density functional theory calculations we show that the recently-synthesized, superhard diamond-like BC$_5$ is superconducting with a critical temperature of the same order than that of MgB$_2$. The average electron-phonon coupling is…

The layered lithium borocarbide LiBC, isovalent with and structurally similar to the superconductor MgB2, is an insulator due to the modulation within the hexagonal layers (BC vs. B2). We show that hole-doping of LiBC results in Fermi…

Polycrystalline samples of LiBC compounds, which were predicted as possible candidate for high-Tc superconductivity, have been synthesised by a flux method and investigated by means of electrical resistivity and magnetic susceptibility.…

Boron in MgB_2 forms layers of honeycomb lattices with magnesium as a space filler. Band structure calculations indicate that Mg is substantially ionized, and the bands at the Fermi level derive mainly from B orbitals. Strong bonding with…

From first-principles calculations, we predict four new intercalated hexagonal $X$BC ($X$=Mg, Ca, Sr, Ba) compounds to be dynamically stable and phonon-mediated superconductors. These compounds form a LiBC like structure but are metallic.…

We present the structural, electronic and superconducting properties of Li2B2 under pressure within the framework of the density functional theory. The structural parameters, electronic band structure, phonon frequency of the E2g phonon…

Using density functional theory within the local density approximation we report a study of the electron-phonon coupling in NbC$_{1-x}$N$_x$ and NbN crystals in the rocksalt structure. The Fermi surface of these systems exhibits important…

Fundamental upper bounds on the electron-phonon interaction strength and superconducting transition temperature $T_c$ in metals are established based on the intrinsic instability of the equilibrium between electrons and the crystal lattice…

The crystal structure and lattice phonons of (BEDT-TTF)_2I_3 superconducting \beta-phase are computed and analyzed by the Quasi Harmonic Lattice Dynamics (QHLD) method. Whereas the crystal structure and its temperature and pressure…

The optical properties of the superconducting single crystal Rb$_{0.8}$Fe$_{1.68}$Se$_2$ with $T_{c}$ $\simeq$ 31 K have been measured over a wide frequency range in the $ab$ plane. We found that the optical conductivity is dominated by a…

Superconductivity of boron-doped diamond, reported recently at T_c=4 K, is investigated exploiting its electronic and vibrational analogies to MgB2. The deformation potential of the hole states arising from the C-C bond stretch mode is 60%…

We observe strong softening of optical phonon modes in superconducting (Tc = 4.2 K) boron doped diamond near the Brillouin zone center using inelastic x-ray scattering from a CVD-grown highly oriented sample. The magnitude of the softening,…

We employ the diagrammatic Monte Carlo method with a lattice path-integral formulation for both electron and phonon degrees of freedom to investigate the formation and properties of bond polarons and bipolarons on a two-dimensional…