Related papers: Anharmonic Lattice Dynamics in Sodium Ion Conducto…
In this work we explore the phase diagram of the binary Nb-S system from ambient pressures up to 250 GPa using $ab$ $initio$ evolutionary crystal structure prediction. We find several new stable compositions and phases, especially in the…
In many high temperature superconductors, small orthorhombic distortions of the lattice structure result in surprisingly large symmetry breaking of the electronic states and macroscopic properties, an effect often referred to as nematicity.…
We derive the path integral of the semiclassical, one dimensional anharmonic Holstein model assuming that the electron motion takes place in a bath of non linear oscillators with quartic on site hard (and soft) potentials. The interplay…
Recently, unconventional superconductivity having a zero-bias conductance peak is reported in doped topological Dirac semimetal (DSM) with lattice distortion. Motivated by the experiments, we theoretically study the possible…
Searching for functional square lattices in layered superconductor systems offers an explicit clue to modify the electron behavior and find exotic properties. The trigonal SnAs3 structural units in SnAs-based systems are relatively…
We elucidate the thermodynamics of sodium (Na) intercalation into the sodium super-ionic conductor (NaSICON)-type electrode, Na$_x$V$_2$(PO$_4$)$_3$, for promising Na-ion batteries with high-power density. This is the first report of a…
Path-integral molecular dynamics simulations in the isothermal-isobaric (NPT) ensemble have been carried out to study the dependence of the lattice parameter of 3C-SiC upon isotope mass. This computational method allows a quantitative and…
Accurately predicting carrier mobility in strongly anharmonic solids necessitates a precise characterization of lattice dyndamics as a function of temperature. We achieve consistency with experimental electron mobility data for bulk…
Phonon measurements in the A15-type superconductors were complicated in the past because of the unavailability of large single crystals for inelastic neutron scattering, e.g., in the case of Nb$_3$Sn, or unfavorable neutron scattering…
Motivated by the finding of nearly isotropic superconductivity in $\mathrm{(Ba,K)Fe_2As_2}$, we use renormalized mean field theory to investigated the $t$-$J$ model on three-dimensional simple cubic lattice. A tunable anisotropic parameter…
Solid-state electrolytes (SSEs) require ionic conductivities that are competitive with liquid electrolytes to realize applications in all-solid state batteries. Although numerous materials have been discovered, the underlying mechanisms…
Metal-stuffed B$-$C compounds with sodalite clathrate structure have captured increasing attention due to their predicted exceptional superconductivity above liquid nitrogen temperature at ambient pressure. However, by neglecting the…
First-principles calculations and simulations are conducted to clarify the nonmagnetic insulating ground state of the honeycomb lattice compound Na2RuO3 with 4d^4 electronic configuration and explore the evolutions of crystal structure and…
We present a detailed study of the lattice dynamics and electron-phonon coupling for a (3,3) carbon nanotube which belongs to the class of small diameter based nanotubes which have recently been claimed to be superconducting. We treat the…
We review our recent development of a first-principles lattice dynamics method that can treat anharmonic effects nonperturbatively. The method is based on the self-consistent phonon theory and temperature-dependent phonon frequencies can be…
The amorphous solids can be theoretically modeled by anharmonic disordered lattices. However, most of theoretical studies on thermal conductivity in anharmonic disordered lattices only focus on the potentials of hard-type (HT)…
We derive expressions for energy flow in terms of lattice normal mode coordinates and energy transmission involving reduced group velocities. With a version of Landauer formula appropriate for lattice dynamic approach, the phonon…
Two dimensional SrTiO3-based interfaces stand out among non-centrosymmetric superconductors due to their intricate interplay of gate tunable Rashba spin-orbit coupling and multi-orbital electronic occupations, whose combination…
Wavepacket transport across a nonlinear region is studied numerically at zero and finite temperatures. In contrary to the zero temperature case which demonstrates ballistic transport, finite temperature lattice vibrations suppresses the…
Noble gas atoms such as Kr and Xe are byproducts of nuclear fission in nuclear plants. How to trap and confine these volatile even radioactive gases is particularly challenging. Recent studies have shown that they can be trapped in…