Related papers: Is doped BaBiO$_3$ a conventional superconductor?
Superconductivity of doped SrTiO3 is proven to be a particular case of the broader concept of the non-adiabatic pairing mediated by phonons with frequency comparable or larger the Fermi energy. We argue that, for carrier concentrations…
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…
The chemical ordering, electrical, optical, and magnetic properties of $Na_{0.5}Bi_{0.5}TiO_{3}$ (NBT) and 25$\%$ dysprosium doped NBT (DyNBT) were investigated in the framework of first-principles calculations using the full potential…
We present an {\it ab initio} study of the recently discovered superconductivity of boron doped diamond within the framework of a phonon-mediated pairing mechanism. The role of the dopant, in substitutional position, is unconventional in…
A systematic LSDA+U study of doping effects on the electronic and structural properties of single layer CoO2 is presented. Undoped CoO2 is a charge transfer insulator within LSDA+U and a metal with a high density of states (DOS) at the…
BaBiO3 is a well-known example of a 3D charge density wavecompound, in which the CDW behavior is induced by charge disproportionation at the Bi site. At ambient pressure, this compound is a charge-ordered insulator, but little is known…
The nature of superconductivity in the dilute semiconductor SrTiO$_3$ has remained an open question for more than 50 years. The extremely low carrier densities ($10^{18}$ - $10^{20}$ cm$^{-3}$) at which superconductivity occurs suggests an…
The dispersion of the Cu-O bond-stretching vibrations in overdoped La$_{1.7}$Sr$_{0.3}$CuO$_4$ (not superconducting) has been studied by high resolution inelastic neutron scattering. It was found that the doping-induced renormalization of…
Superconductivity in novel bismuth-sulphur superconductors has attracted large research efforts, both experimental and theoretical, but a consensus on the nature of superconductivity in these materials has yet to be reached. Using density…
Polar metals are rare because free carriers in metals screen electrostatic potential and eliminate internal dipoles. Degenerate doped ferroelectrics may create an approximate polar metallic phase. We use first-principles calculations to…
Bipolaronic superconductivity is an exotic pairing mechanism proposed for materials like Ba$_{1-x}$K$_x$BiO$_3$ (BKBO); however, conclusive experimental evidence for a (bi)polaron metallic state in this material remains elusive. Here, we…
The adiabatic Born-Oppenheimer approximation is considered to be a robust approach that very rarely breaks down. Consequently, it is predominantly utilized to address various electron-phonon properties in condensed matter physics. By…
Using the density-functional perturbation theory with structural optimization, we investigate the electronic structure, phonon spectra, and superconductivity of BiS2-based layered compounds LaO1-xFxBiS2. For LaO0.5F0.5BiS2, the calculated…
The dynamical mean-field theory together with the non-crossing approximation is used to set up a novel scheme to study the electronic structure of strongly correlated electron systems. The non-interacting band structure is obtained from a…
Effect of tetragonal distortion on the electronic structure, dynamical properties and superconductivity in Mo$_3$Sb$_7$ is analyzed using first principles electronic structure and phonon calculations. Rigid muffin tin approximation (RMTA)…
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…
Electron and phonon transports in CaMnO3 and its Bi-doped counterpart, Bi0.03Ca0.97MnO3, are investigated by thermoelectric transport measurements, Raman spectroscopy, and first-principles calculations. In particular, we focus on CaMnO3 and…
We report muon spin rotation experiments on the magnetic penetration depth lambda and the temperature dependence of lambda^{-2} in the over-doped Fe-based high-temperature superconductor (Fe-HTS) Ba_{1-x}Rb_ xFe_2As_2 (x = 0.65) studied at…
Two possible phases of superhard material BC3 originating from the cubic diamond structure are investigated by ab initio pseudopotential density functional method using generalized gradient approximation (GGA). We calculate their elastic…
The stability, electronic structure, optical and thermoelectric properties of Te-doped BaTiO3 are investigated by first-principal calculation based on the density functional theory and Boltzmann transport theory implemented in WIEN2K and…