Related papers: Is doped BaBiO$_3$ a conventional superconductor?
In this present study, the pseudopotential plane-wave (PP-PW) pathway in the scheme of density functional theory (DFT) is utilized to investigate the various physical properties on (Ba0.82K0.18)(Bi0.53Pb0.47)O3 (BKBPO) single perovskite…
While electron-phonon coupling (EPC) is crucial for Cooper pairing in conventional superconductors, its role in high-$T_c$ superconducting cuprates is debated. Using resonant inelastic x-ray scattering at the oxygen $K$-edge, we studied the…
Phonon spectrum of cubic barium zirconate is calculated from first principles using the density functional theory. Unstable phonon mode with the $R_{25}$ symmetry in the phonon spectrum indicates an instability of the cubic structure with…
We investigate the band structure of BaBiO$_{3}$, an insulating parent compound of doped high-$T_{c}$ superconductors, using \emph{in situ} angle-resolved photoemission spectroscopy on thin films. The data compare favorably overall with…
Inelastic neutron scattering was used to study the Cu-O bond-stretching vibrations in optimally doped La1.85Sr0.15CuO4 (Tc = 35 K) and in two other cuprates showing static stripe order at low temperatures, i.e. La1.48Nd0.4Sr0.12CuO4 and…
We have studied the microwave electrodynamics of single crystal iron-based superconductors Ba$_{0.72}$K$_{0.28}$Fe$_2$As$_2$ (hole-doped, $T_\mathrm{c}$ $\approx $30 K) and Ba(Fe$_{0.95}$Co$_{0.05}$)$_2$As$_2$ (electron-doped,…
The effect of pressure on the magnetic penetration depth $\lambda$ was tested in the hole-doped superconductor YBa2Cu3O(7-d) and in the electron-doped one Sr0.9La0.1CuO2 by means of magnetization measurements. Whereas a large change of…
The coupling between the intramolecular vibrational modes and the doped conduction electrons in $M_3C_{60}$ is studied by a calculation of the electronic contributions to the phonon self energies. The calculations are carried out for an…
We investigate in the framework of linear response theory the complete phonon dispersion, phonon induced electronic charge response, electron-phonon interaction and dielectric and infrared properties of the high-temperature superconductors…
The doping induced insulator-metal transition in $La_{1-x}Sr_{x}TiO_{3}$ is studied using the ab-initio LDA+DMFT method. Combining the LDA bandstructure for the actual, distorted structure found recently with multi-orbital DMFT to treat…
Nb3O2(OH) has emerged as a highly attractive photocatalyst based on its chemical stability, energetic band positions, and large active lattice sites. Compared to other various photocatalytic semiconductors, it can be synthesized easily.…
We study within a first-principle approach the band structure, vibrational modes and electron-phonon coupling in boron, aluminum and phosphorus doped silicon in the diamond phase. Our results provide evidences that the recently discovered…
We have observed a softening of phonons and a structural phase transition in a superconducting Ba0.59K0.41BiO3 (Tc = 31 K) single crystal using elastic and inelastic neutron scattering measurements. The soft phonon occurs for the [111]…
Monolayer films of FeSe grown on SrTiO$_3$ substrates are electron doped relative to bulk and exhibit a significantly higher superconducting transition temperatures. We present density functional calculations and a modified Schottky model…
The local structure of high pressure BaTiO$_3$ has been interrogated by neutron total scattering methods, up to pressures of 4.18 GPa at ambient temperature. Competitive refinements of cubic, tetragonal and rhombohedral distortion modes…
The phonon dynamics of the low-temperature superconductor Sr$_{2}$RuO$_{4}$ is calculated quantitatively in linear response theory and compared with the structurally isomorphic high-temperature superconductor La$_{2}$CuO$_{4}$. Our…
Phonon frequencies at {\Gamma},X,M,R-points of Brilloin zone in cubic phase of Ba(Ti,Zr,Hf)O3 were first time calculated by frozen phonon method using density functional theory (DFT) with hybrid exchange correlation functional PBE0. The…
SrTiO$_{3}$ is an incipient ferroelectric and an exceptionally dilute superconductor with a dome-like dependence on carrier concentration. Stabilization of a polar phase through chemical substitution or strain significantly enhances the…
BaPb$_{1-x}$Bi$_x$O$_3$ is found to exhibit a field-tuned superconductor to insulator transition for Bi compositions 0.24 $\leq x \leq$ 0.29. The magnetoresistance of optimally doped samples manifests a temperature-independent crossing…
We measure the dispersion of the Cu-O bond-stretching phonon mode in the high-temperature superconducting parent compound Ca$_2$CuO$_2$Cl$_2$. Our density functional theory calculations predict a cosine-shaped bending of the dispersion…