相关论文: Ab-initio Phonon Calculations for the layered comp…
A recently developed dynamical mean-field theory in the iterated perturbation theory approximation was used as a basis for construction of the "first principles" calculation scheme for investigating electronic structure of strongly…
This paper presents the calculation results of electron-phonon interactions within the LuH$_2$, LuH$_3$, and LuN systems under 0 GPa and 10 GPa via density functional theory at the GGA-PBE level. The purpose of this work is to provide…
We have identifies the otical phonon modes of the superconducting infinite-layer compounds Sr$_{0.9}Ln_{0.1}$CuO$_2$ ($Ln$ = La, Gd, Sm; $T_c$ = 43 K for all) from their infrared reflectivity spectra obtained with a Fourier-transform…
Crystalline structures, zone-center phonon modes, and the related dielectric response of the three low-pressure phases of HfO2 have been investigated in density-functional theory using ultrasoft pseudopotentials and a plane-wave basis. The…
The topological effects of phonons have been extensively studied in various materials, particularly in the wide-bandgap semiconductor GaN, which has the potential to improve heat dissipation in power electronics due to its intrinsic,…
In single unit-cell FeSe grown on SrTiO3, the superconductivity transition temperature features a significant enhancement. Local phonon modes at the interface associated with electron-phonon coupling may play an important role in the…
The description of realistic strongly correlated systems has recently advanced through the combination of density functional theory in the local density approximation (LDA) and dynamical mean field theory (DMFT). This LDA+DMFT method is…
Here, we investigate phonon mode- and electron band-selective electron-phonon couplings in centrosymmetric 1T$'$-MoTe$_2$ using time- and angle-resolved photoemission spectroscopy combined with frequency-domain analysis. Femtosecond…
Using first principles, all-electron calculations and dynamical simulations we study the behavior of the A_1g and E_g coherent phonons induced in Bi by intense laser pulses. We determine the potential landscapes in the laser heated material…
We provide a straightforward and efficient procedure to combine LDA+U total energy functional with the full potential linearized augmented plane wave method. A detailed derivation of the LDA+U Kohn-Sham type equations is presented for the…
Understanding the coupling between lattice vibrations and magnetic order is crucial for controlling properties of two-dimensional magnetic materials. Here, we investigate the vibrational properties of bulk and thick-flake CrCl$_\textrm{3}$…
The crystal structure and lattice phonons of (BEDT-TTF)_2I_3 superconducting \beta-phase are computed and analyzed by the Quasi Harmonic Lattice Dynamics (QHLD) method. Whereas the crystal structure and its temperature and pressure…
It is shown on the basis of the multiplicative renormalization-group method of two-loop order that the low-energy effective Hamiltonian of a strongly coupled local electron-phonon system is mapped to the two-channel Kondo model. A phonon is…
The accuracy of the Faddeev random phase approximation (FRPA) method is tested by calculating the total and ionization energies of a set of light atoms up to Ar. Comparisons are made with the results of coupled-cluster singles and doubles…
A method and codes for two-step correlation calculation of heavy-atom molecules have been developed, employing the generalized relativistic effective core potential and relativistic coupled cluster (RCC) methods at the first step, followed…
As an alternative to atomistic calculations of long-wavelength acoustic modes of atomically thin layers, which are known to converge very slowly, we propose a quantitatively predictive and physically intuitive approach based on continuum…
\textit{Ab initio} calculations of electron-phonon interactions including the polar Fr\"ohlich coupling have advanced considerably in recent years. The Fr\"ohlich electron-phonon matrix element is by now well understood in the case of bulk…
Using a computationally inexpensive frozen phonon approach we have developed a technique which can be used to screen large unit cell materials and systems for enhanced superconducting critical temperatures. The method requires only density…
We present a comparative measurement of the G-peak oscillations of phonon frequency, Raman intensity and linewidth in the Magneto-Raman scattering of optical E2g phonons in mechanically exfoliated ABA- and ABC-stacked trilayer graphene…
We propose an analytical procedure to fully solve a two-level system coupled to phonons. Instead of using the common formulation in terms of linear and quadratic system-phonon couplings, we introduce different phonons depending on the…