相关论文: Simulating the anharmonic phonon spectrum in criti…
Phonon anharmonicity plays a crucial role in determining the stability and vibrational properties of high-pressure hydrides. Furthermore, strong anharmonicity can render phonon quasiparticle picture obsolete questioning standard approaches…
The thermal sensitive electrical parameter (TSEP) method is crucial for enhancing the reliability of power devices through junction temperature monitoring. The TSEP method comprises three key processes: calibration, regression, and…
Phase transitions in non-equilibrium steady states of O(n)-symmetric models with reversible mode couplings are studied using dynamic field theory and the renormalization group. The systems are driven out of equilibrium by dynamical…
Local positional disorder in soft, anharmonic materials has emerged as a central factor in shaping their electronic, vibrational, optical, and transport properties. Viewed mainly as a source of performance degradation, recent theoretical…
We present first-principles calculations of metallic atomic hydrogen in the 400-600 GPa pressure range in a tetragonal structure with space group $I4_1/amd$, which is predicted to be its first atomic phase. Our calculations show a band…
We calculate the phonon-dispersion relations of several two-dimensional materials and diamond using the density-functional based tight-binding approach (DFTB). Our goal is to verify if this numerically efficient method provides sufficiently…
We explicitly consider both phonon energy shifts and broadening arising from both cubic and quartic anharmonicities, as well as diagonal/non-diagonal terms of heat flux operators in thermal conductivity. Our findings show that the strong…
We present a minimal theory of superconductivity enhancement in ferroelectric-type materials. Simple expressions for the optical mode responsible for the soft mode transition are assumed. A key role is played by the anharmonic phonon…
We review the theory of second--order (ferro--)elastic phase transitions, where the order parameter consists of a certain linear combination of strain tensor components, and the accompanying soft mode is an acoustic phonon. In…
Realistic prediction of the superconducting transition temperature (Tc) for PdH is a long-standing challenge, because it depends on robust calculations of the electron and phonon band structures to obtain the electron-phonon scattering…
In crystalline materials, low lattice thermal conductivity is often associated with strong anharmonicity, which can cause significant deviations from the expected Lorentzian lineshape of phonon spectral functions. These deviations,…
We present a new method for predicting effective thermal conductivity ($\kappa_{\textrm{eff}}$) in materials, informed by ${ab\,initio}$ material property simulations. Using the Boltzmann transport equation in a Self-Adjoint Angular Flux…
The renormalization of electronic eigenenergies due to electron-phonon interactions (temperature dependence and zero-point motion effect) is important in many materials. We address it in the adiabatic harmonic approximation, based on first…
We develop a first-principles approach for the treatment of vibronic interactions in solids that overcomes the main limitations of state-of-the-art electron-phonon coupling formalisms. In particular, anharmonic effects in the nuclear…
The layered semiconductor SnSe is one of the highest-performing thermoelectric materials known. We demonstrate, through a first-principles lattice-dynamics study, that the high-temperature Cmcm phase is a dynamic average over lower-symmetry…
Palladium hydrides exhibit the largest isotope-effect anomaly in superconductivity: replacing hydrogen with heavier isotopes increases the superconducting critical temperature. Although this behavior is commonly attributed to strong…
The renormalization of the band structure at zero temperature due to electron-phonon coupling is investigated in diamond, BN, LiF and MgO crystals. We implement a dynamical scheme to compute the frequency-dependent self-energy and the…
Control over plasma asymmetry in a low-pressure capacitively coupled plasma (CCP) discharges is vital for many plasma processing applications. In this article, using the particle-in-cell simulation technique, we investigated the asymmetry…
Effects of electron-phonon interactions on the band structure can be experimentally investigated in detail by measuring the temperature dependence of energy gaps or critical points (van Hove singularities) of the optical excitation spectra.…
Time crystals constitute a novel phase of matter defined by the spontaneous breaking of timetranslation symmetry. Here we present a scheme to realize a continuous-time crystal of the vibrational phonon in the normal mode of two coupled…