Related papers: Anharmonic effects in atomic hydrogen: superconduc…
A first-principles density-functional-theory method has been used to reinvestigate the mechanical and dynamical stability of the metallic phase of AlH3 between 65-110 GPa. The electronic properties and phonon dynamics as a function of…
Ab initio random structure searching with density functional theory was used to determine the zero-temperature structures of atomic metallic hydrogen from 500 GPa to 5 TPa. Including zero point motion in the harmonic approximation, we…
We present an accurate computational study of the electronic structure and lattice dynamics of solid molecular hydrogen at high pressure. The band-gap energies of the $C2/c$, $Pc$, and $P6_3/m$ structures at pressures of 250, 300, and 350…
First-principles calculations combined with the stochastic self-consistent harmonic approximation reveal significant effects of the quantum ionic fluctuations and lattice anharmonicity on the dynamical stability of NbH3 under high…
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…
Phonons, quantized vibrations of the atomic lattice, are fundamental to understanding thermal transport, structural stability, and phase behavior in crystalline solids. Despite advances in computational materials science, most predictions…
Harmonic calculations based on density-functional theory are generally the method of choice for the description of phonon spectra of metals and insulators. The inclusion of anharmonic effects is, however, delicate as it relies on…
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…
The prediction of superconductivity above 200 K in CaH$_6$ revolutionized research on hydrogen-rich superconductors, and subsequent experiments have verified this prediction, while unidentified peaks in XRD and the decrease in…
The paper presents the first-principle calculation of the electron-phonon coupling and the temperature dependence of the intrinsic electrical resistivity of the zirconium-hydrogen system with various hydrogen concentrations. The nature of…
The quantum nature of the hydrogen lattice in superconducting hydrides can have crucial effects on the material's properties. Taking a detailed look at the dynamic stability of the recently predicted BaSiH$_8$ phase, we find that the…
We study the structural and vibrational properties of the high-temperature superconducting sulfur trihydride and trideuteride in the high-pressure $Im\bar{3}m$ and $R3m$ phases by first-principles density-functional-theory calculations. On…
We investigate the role of specific phonon mode symmetries for the room temperature superconductivity in atomic hydrogen under large pressure. Using anisotropic Migdal-Eliashberg theory with ab initio input from density functional theory,…
Anharmonic lattice vibrations play a key role in many physical phenomena. They govern the heat conductivity of solids, strongly affect the phonon spectra, play a prominent role in soft mode phase transitions, allow ultrafast engineering of…
We report a Raman study of the effect of temperature on the self-energies of optical phonons in a number of transition metals with hexagonal-close-packed structure. Anisotropic softening of phonon energies and narrowing of phonon linewidths…
The stability of high-pressure phases of hydrogen remains a central question in condensed matter physics, where both experimental observations and theoretical predictions are highly sensitive to methodological choices. Here, we revisit the…
We study the structural and electronic properties of phase III of solid hydrogen using accurate many-electron theories and compare to state-of-the-art experimental findings. The atomic structures of phase III modelled by C2/c-24 crystals…
We investigate the harmonic and anharmonic contributions to the phonon spectrum of lead telluride, and perform a complete characterization of how the anharmonic effects dominate the phonons in PbTe as temperature increases. This effect is…
The paper determines the thermodynamic parameters of the superconducting state in the metallic atomic hydrogen under the pressure at $1$ TPa, $1.5$ TPa, and $2.5$ TPa. The calculations were conducted in the framework of the Eliashberg…
High-entropy order-disorder phase transitions can be used for efficient and eco-friendly barocaloric solid-state cooling. Here the barocaloric effect is reported in an archetypal plastic crystal, adamantane. Adamantane has a colossal…