Related papers: Phonon-Phonon Interactions in Strongly Bonded Soli…
Phonon densities of states (DOS) of bcc $\alpha$-$^{57}$Fe were measured from room temperature through the 1044K Curie transition and the 1185K fcc $\gamma$-Fe phase transition using nuclear resonant inelastic x-ray scattering. At higher…
Anharmonic atomic motions can strongly influence the optoelectronic properties of materials but how these effects are connected to the underlying phonon band structure is not understood well. We investigate how the electronic band gap is…
Effects of strong phonon anharmonicity of a type-I clathrate Ba$_{\rm 8}$Ga$_{\rm 16}$Sn$_{\rm 30}$ induced by quadruple-well potential of guest atoms were investigated. Phonon transport including coherent interbranch component was analyzed…
It has been argued that stanene has lowest lattice thermal conductivity among 2D group-IV materials because of largest atomic mass, weakest interatomic bonding, and enhanced ZA phonon scattering due to the breaking of an out-of-plane…
In spite of their relatively high lattice thermal conductivity $\kappa_{\ell}$, the XNiSn (X=Ti, Zr or Hf) half-Heusler compounds are good thermoelectric materials. Previous studies have shown that $\kappa_{\ell}$ can be reduced by…
The mechanism of spin-phonon coupling in high-T$_C$ copper oxides is explored from band calculations on La$_{(2-x)}$Sr$_x$CuO$_4$ and HgBa$_2$CuO$_4$ systems. The LMTO band calculations, based on the local density approximation, are made…
We study the impact of phonon anharmonicity on the electronic dynamics of soft materials using a nonperturbative quantum-classical approach. The method is applied to a one-dimensional model of doped organic semiconductors with low-frequency…
The pursuit of materials combining light constituent elements with ultralow lattice thermal conductivity ($\kappa_{\mathrm{L}}$) is crucial to advancing technologies like thermoelectrics and thermal barrier coatings, yet it remains a…
Phonon liquid-like thermal conduction in the solid state enables superionic conductors to serve as efficient thermoelectric device candidates. While liquid-like motion of ions effectively suppresses thermal conductivity (\kappa), their high…
A thorough understanding of the microscopic picture of heat conduction in solids is critical to a broad range of applications, from thermal management of microelectronics to more efficient thermoelectric materials. The transport properties…
It is widely accepted that structural glasses and disordered crystals exhibit anomalies in the their thermal, mechanical and acoustic properties as manifestations of the breakdown of the long-wavelength approximation in a disordered…
Understanding the interplay between various design strategies (for instance, bonding heterogeneity and lone pair induced anharmonicity) to achieve ultralow lattice thermal conductivity ($\kappa_l$) is indispensable for discovering novel…
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…
$Ab-initio$ probabilities of phonon-assisted intervalley scattering of electrons in the conduction bands of ternary chalcopyrite compounds $ZnSiP_2$ and $ZnGeP_2$ between the central $\Gamma$ minima and the lowest lateral minima (valleys)…
Large unit cell copper-chalcogenide based minerals with high crystalline anharmonicity have a potential for thermoelectric applications owing to their inherent poor lattice thermal conductivity. Here, the softening of copper-selenium…
This article reviews the theory of electron-phonon interactions in solids from the point of view of ab-initio calculations. While the electron-phonon interaction has been studied for almost a century, predictive non-empirical calculations…
The ability to control phonons in solids is key for diverse quantum applications, ranging from quantum information processing to sensing. Often, phonons are sources of noise and decoherence, since they can interact with a variety of…
The primary mechanism governing the emergence of near-room-temperature superconductivity in superhydrides is widely accepted to be the electron-phonon interaction. If so, the temperature dependent resistance, R(T), in these materials should…
Despite over two decades of intense research efforts, the origin of high-temperature superconductivity in the copper oxides remains elusive. Angle-resolved photoemission experiments (ARPES) revealed a kink in the dispersion relations…
State-of-the-art model Hamiltonians, like Fr\"ohlich's, or density functional theory approaches to electron-phonon interaction suffer from a severe overscreening error. This is due to the incorrect treatment of the screening of the ionic…