相关论文: Electronic structure, lattice dynamics and magneti…

We have performed ab initio LDA calculations of electronic structure of newly discovered prototype high-temperature superconductors AFe_2As_2 (A=Ba,Sr) and compared it with previously calculated electronic spectra of ReOFeAs…

We use a first-principles based self-consistent momentum-resolved density fluctuation (MRDF) model to compute the combined effects of electron-electron and electron-phonon interactions to describe the superconducting dome in the correlated…

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…

Quasiparticle dynamics of FeSe single crystals revealed by dual-color transient reflectivity measurements ({\Delta}R/R) provides unprecedented information on Fe-based superconductors. The amplitude of fast component in {\Delta}R/R clearly…

Possible candidates for the Mg2B3Ox nanostructures observed in bulk of polycrystalline MgB2 (Ref.1) have been studied using a combination of Z-contrast imaging, electron energy loss spectroscopy (EELS) and first-principles calculations. The…

Trilayer nickelates are a rich class of materials exhibiting diverse correlated phenomena, including superconductivity, density wave transitions, non-Fermi liquid behavior along with an unusual metal-to-metal transition around T* ~ 150 K.…

We report first principles calculations of the electronic structure and electron-phonon coupling in the non-centrosymmetric superconductor LaNiC$_2$. These show that the material is a conventional electron-phonon superconductor with…

By means of first-principles calculations, we studied stable lattice structures and estimated superconducting transition temperature of CaSi$_2$ at high pressure. Our simulation showed stability of the AlB$_2$ structure in a pressure range…

Extensive inelastic neutron scattering measurements of phonons on a single crystal of CaFe2As2 allowed us to establish a fairly complete picture of phonon dispersions in the main symmetry directions. The phonon spectra were also calculated…

The occurrence of high temperature superconductivity, and the competition with magnetism, in stoichiometric and doped LaOFeAs and isostructural iron-oxypnictides is raising many fundamental questions about the electronic structure and…

Thermoelectrics (TE) materials manifest themselves in direct conversion of temperature differences to electric power and vice versa. Despite remarkable advances have been achieved in the past decades for various TE systems, the energy…

Tetragonal Ta2Se is a layered, Ta-rich chalcogenide that departs from conventional MX2 transition-metal dichalcogenides by hosting dense Ta-Ta networks capped by Se square-net layers. Here, we present a unified first-principles…

We investigate theoretically the superconducting state of the undoped Fe-based superconductor ThFeAsN. Using input from $ab~initio$ calculations, we solve the Fermi-surface based, multichannel Eliashberg equations for Cooper-pair formation…

We discuss the electronic structure, lattice dynamics and electron-phonon interaction of newly discovered superconductor LaO$_{0.5}$F$_{0.5}$BiS$_{2}$ using density functional based calculations. A strong Fermi surface nesting at…

We perform a systematic \textit{ab initio} density functional study of the superconductivity, electronic and phononic band structures, electron-phonon coupling and elastic constants of all four possible structures of niobium nitride…

We perform first-principles electron-phonon calculations to evaluate the superconducting transition temperature $T_c$ for ternary superhard metals B$_2$C$_3$N and B$_4$C$_5$N$_3$. These materials are predicted to exhibit a wide distribution…

We present a first principles investigation of the lattice dynamics and electron-phonon coupling of the superconductor MgB_2 and the isostructural AlB_2 within the framework of density functional perturbation theory using a mixed-basis…

We have synthesized oxygen-deficient fluorine-doped samples of nominal composition PrFeAsO$_{1-x}$F$_y$ to study the normal and superconducting state properties. Resistivity of undoped PrFeAsO exhibits a strong anomaly at around 155 K due…

The experimentally observed order-of-magnitude reduction in the thermal conductivity along the growth axis of (GaAs)_n/(AlAs)_n (or n x n) superlattices is investigated theoretically for (2x2), (3x3) and (6x6) structures using an accurate…

The phonon dispersion was measured at room temperature along (0,0,L) in the tetragonal phase of LaFeAsO using inelastic x-ray scattering. Spin-polarized first-principles calculations imposing various types of antiferromagnetic order are in…