Related papers: Strong Anharmonic and Quantum Effects in Pm-3n AlH…
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…
Hydrogen-based compounds have attracted significant attention in recent years due to the discovery of conventional superconductivity with high critical temperature under high pressure, rekindling hopes for searching room temperature…
The anharmonic self energy of two zone boundary phonons were computed to lowest order for AlH$_3$ in the $Pm\bar 3n$ structure at 110 GPa. The wavevector and branch index corresponding to these modes are situated in a region of phase space…
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…
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…
Making use of first-principles calculations we analyze the effect of quantum ionic fluctuations and lattice anharmonicity on the crystal structure and superconductivity of I-43m CH4-H3S, one of the lowest enthalpy structures in the C-S-H…
Recent predictions of metastable high-temperature hydride superconductors give hope that superconductivity at ambient conditions is within reach. In this work, we predict RbPH$_3$ as a new compound with a superconducting critical…
We present a comprehensive first-principles investigation of a hypothetical cubic Pm-3m phase of the ternary hydride NaAlH3, focusing on its lattice dynamics, electronic structure, and electron-phonon-mediated superconducting properties at…
We use first principles calculations to study structural, vibrational and superconducting properties of H$_2$S at pressures $P\ge 200$ GPa. The inclusion of zero point energy leads to two different possible dissociations of H$_2$S, namely…
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…
Superconductivity in compressed H3S arises from the interplay between high-frequency phonons and a pronounced van Hove singularity near the Fermi level. Using first-principles calculations, we investigate the superconducting properties of…
We investigate the ${\rm H_3S}$ phase of sulphur hydride under high pressure $\simeq$ 200 GPa by means of {\it ab-initio} calculations within the framework of the density-functional theory (DFT) with the PBE0 hybrid exchange-correlation…
Electron-phonon superconductors at high pressures have displayed the highest values of critical superconducting temperature $T_c$ on record, now rapidly approaching room temperature. Despite the importance of high-$P$ superconductivity in…
Making use of first-principles calculations, we analyze the effect of quantum ionic fluctuations and lattice anharmonicity on the crystal structure and superconductivity of P63/mmc ScH6 in the 100-160 GPa pressure range within the…
In this work, we resolve conflicting experimental and theoretical findings related to the dynamical stability and superconducting properties of $Fm\overline{3}m$-LuH$_3$, which was recently suggested as the parent phase harboring…
The implementation of electron- and hole-doping, in conjunction to applied pressure, is analyzed as a mechanism to induce or enhance the superconducting state on fcc YH$_3$ and ScH$_3$. In particular, the evolution of their structural,…
We investigate three dimensional anharmonic phonons in tetrahedral symmetry and superconductivity mediated by these phonons. Three dimensional anharmonic phonon spectra are calculated directly by solving Schr\"odinger equation and the…
We present an exploration of the effect of electron-phonon coupling and broken inversion symmetry on the electronic and thermal properties of the semimetal LaRhGe$_3$. Our transport measurements reveal evidence for electron-hole…
Anharmonic effects are widely believed to be the primary cause of the overestimation of superconducting transition temperatures of yttrium hydrides YH$_6$ and YH$_9$ in theoretical predictions. However, prior studies indicate that…
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…