Related papers: Temperature-dependent anharmonic phonons in quantu…
Symmetry-breaking is pivotal for controlling ferroelectric, ferroelastic and/or ferromagnetic functions of materials, which enables applications in sensors, memories, transducers or actuators. Commonly, ferroic phases emerge from descending…
Motivated by recent experimental findings, we study the contribution of a quantum critical optical phonon branch to the thermal conductivity of a paraelectric system. We consider the proximity of the optical phonon branch to transverse…
Simulations in the warm dense matter regime using finite temperature Kohn-Sham density functional theory (FT-KS-DFT), while frequently used, are computationally expensive due to the partial occupation of a very large number of high-energy…
A complex approach phonon quantum discrete model (PQDM) was developed to describe dynamics, kinetics and statistics of phonons in carbon nanostructures with zero-chirality of both zig-zag and armchair geometry. The model allows include into…
This work addresses a longstanding theoretical discrepancy using Density Functional Theory (DFT) with experimental observations of CO binding trends on electrocatalytically relevant metals for the CO2 reduction reaction (CO2RR). By…
We present a framework for quantifying the uncertainty that results from the choice of exchange-correlation (XC) functional in predictions of phonon properties and thermal conductivity that use density functional theory (DFT) to calculate…
The phonon spectrum of cubic cadmium metastannate and the crystal structures of its distorted phases were calculated from first principles within the density functional theory. It is shown that the phonon spectrum and the energy spectrum of…
The temperature-dependent phonons are a generalization of interatomic force constants varying in T, which as found widespread use in computing the thermal transport of materials. A formal justification for using this combination to access…
We present a first-principles theory of the variation of magnetic anisotropy, K, with temperature, T, in metallic ferromagnets. It is based on relativistic electronic structure theory and calculation of magnetic torque. Thermally induced…
To reach the next frontier in multimode nonlinear optics, it is crucial to better understand the classical and quantum phenomena of systems with many interacting degrees of freedom -- both how they emerge and how they can be tailored to…
EuTiO3 (ETO) has recently experienced an enormous revival of interest because of its possible multiferroic properties which are currently in the focus of research. Unfortunately ETO is an unlikely candidate for enlarged multifunctionality…
Harnessing the power of low-dimensional materials in thermal applications calls for a solid understanding of the anomalous thermal properties of such systems. We analyze thermal conduction in one-dimensional systems by determining the…
The effects of phonon anharmonicity, phonon-magnon and electron-phonon interactions on the temperature dependence of Raman optical phonon modes are theoretically investigated. Besides of the Klemens result for the phonon width due to…
Dielectric properties of BTZ-BCT ceramics were probed in the frequency range from 10 Hz to 100 THz in a broad temperature range (10-900 K). Polar soft phonon observed in infrared spectra softens with cooling, however below 500 K its…
Phase transition between ferroelectricity and quantum paraelectricity via non-thermal tuning parameters can lead to quantum critical behavior and associated emergent phenomena. Ferroelectric quantum critical systems are, however, rare…
Effective harmonic methods allow for calculating temperature dependent phonon frequencies by incorporating the anharmonic contributions into an effective harmonic Hamiltonian. The systematic errors arising from such an approximation are…
Strain-regulated ferroelectric (FE) materials have long attracted significant attention due to their diverse applications. While soft-phonon theory and the (pseudo) Jahn-Teller effect have achieved considerable success in providing…
Coherent manipulation of lattice vibrations using ultrafast light pulses enables access to nonequilibrium 'hidden' phases with designed functionalities in quantum materials. However, expanding the understanding of nonlinear light-phonon…
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…
Dynamical Mean-Field Theory (DMFT) has opened new perspectives for the investigation of strongly correlated electron systems and greatly improved our understanding of correlation effects in models and materials. In contrast to…