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We examine the effects of strain and cation substitution on the superconducting phase of polar semiconductors near a ferroelectric quantum phase transition with a model that combines a strong coupling theory of superconductors with a…
Including the effect of lattice anharmonicity on electron-phonon interactions has recently garnered attention due to its role as a necessary and significant component in explaining various phenomena, including superconductivity, optical…
The superconducting properties of uniformly hole-doped perovskite hydride KMgH$_3$ with varying doping concentration and lattice parameter corresponding to different pressures were investigated from first principles. The superconducting…
On the basis of the self-consistent phonon theory and the special displacement method, we develop an approach for the treatment of anharmonicity in solids. We show that this approach enables the efficient calculation of…
We use rigorous group-theoretic techniques and molecular dynamics to investigate the connection between structural symmetry and ionic conductivity in the garnet family of solid Li-ion electrolytes. We identify new ordered phases and…
Temperature dependent electrical resistivity, crystal structure and heat capacity measurements reveal a resistivity drop and metal to semiconductor transition corresponding to first order structural phase transition near 400 K in Ca3Co4O9.…
The interface between the two insulating oxides SrTiO$_3$ and LaAlO$_3$ gives rise to a two-dimensional electron system with intriguing transport phenomena, including superconductivity, which are controllable by a gate. Previous…
Ab initio evolutionary structure searches coupled with quasiharmonic calculations predict that the insulating Na hP4 phase transitions to a novel P63/m phase between 200 GPa at 150 K, and 350 GPa at 1900 K. P63/m Na is a topological…
Doped SrTiO3 becomes a metal at extremely low doping concentrations n and is even superconducting with the superconducting transition temperature adopting a dome-like shape with the carrier concentration. It is shown here within the…
Using grand-canonical Monte Carlo simulations, we investigate the phase diagram of hard rods of length $L$ with additional contact (sticky) attractions on square and cubic lattices. The phase diagram shows a competition between gas-liquid…
First-principles calculations combined with the stochastic self-consistent harmonic approximation reveal significant effects of the quantum ionic fluctuations and lattice anharmonicity on the dynamical stability of NbH3 under high…
The phase behavior of ionic fluids on simple cubic and tetragonal (anisotropic) lattices has been studied by grand canonical Monte Carlo simulations. Systems with both the true lattice Coulombic potential and continuous-space $1/r$…
The great reduction in thermal conductivity of skutterudites upon filling the ``void'' sites with Rare Earth (RE) ions is key to their favorable thermoelectric properties but remains to be understood. Using lattice dynamic models based on…
We use inelastic neutron scattering to study acoustic phonons and spin excitations in single crystals of NaFeAs, a parent compound of iron pnictide superconductors. NaFeAs exhibits a tetragonal-to-orthorhombic structural transition at…
If the topological insulator Bi$_{2}$Se$_{3}$ is doped with electrons, superconductivity with $T_{{\rm c}}\approx3-4\:{\rm K}$ emerges for a low density of carriers ($n\approx10^{20}{\rm cm}^{-3}$) and with a small ratio of the…
Li$_{10}$Ge(PS$_6$)$_2$ (LGPS) is a highly concentrated solid electrolyte, in which Coulombic repulsion between neighboring cations is hypothesized as the underlying reason for concerted ion hopping, a mechanism common among superionic…
The crystal lattice of Sr$_2$IrO$_4$ is investigated with synchrotron X-ray powder diffraction under hydrostatic pressures up to $P=43$ GPa and temperatures down to $20$ K. The tetragonal unit cell is maintained over the whole investigated…
In the development of low cost, sustainable, and energy-dense batteries, chloride-based compounds are promising catholyte materials for solid-state batteries owing to their high Na-ion conductivities and oxidative stabilities. The ability…
Charge ordering with structural distortion in quasi-two-dimensional organic conductors \theta-(ET)2RbZn(SCN)4 (ET=BEDT-TTF) and \alpha-(ET)2I3 is investigated theoretically. By using the Hartree-Fock approximation for an extended Hubbard…
We study the thermal conductivity, at fixed positive temperature, of a disordered lattice of harmonic oscillators, weakly coupled to each other through anharmonic potentials. The interaction is controlled by a small parameter $\epsilon >…