相关论文: Quantum Anharmonic Effects on the Superconductivit…

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…

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…

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 recent prediction of a metastable high-symmetry Fm$\bar{3}$m phase of LaBH$_8$ gives hopes to reach high superconducting critical temperatures at affordable pressures among ternary hydrogen-rich compounds. Making use of first-principles…

The discovery of superconductivity at 200 K in the hydrogen sulfide system at large pressures [1] was a clear demonstration that hydrogen-rich materials can be high-temperature superconductors. The recent synthesis of LaH$_{10}$ with a…

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…

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…

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…

Metal-stuffed B$-$C compounds with sodalite clathrate structure have captured increasing attention due to their predicted exceptional superconductivity above liquid nitrogen temperature at ambient pressure. However, by neglecting the…

Motivated by the absence of experimental superconductivity in the metallic Pm-3n phase of AlH3 despite the predictions, we reanalyze its vibrational and superconducting properties at pressures above 99 GPa making use of first-principles…

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…

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…

The effects of structural quantum criticality on the strong-coupling superconductivity of (Sr$_{1-x}$Ca$_x$)$_3$Rh$_4$Sn$_{13}$ have been investigated via electrical resistivity and specific heat measurements. We demonstrate that the…

The superconducting properties of uniformly hole-doped perovskite hydride KMgH$_3$ with varying doping concentration and lattice parameter corresponding to different pressures were investigated from first principles. The superconducting…

In this work we explore the phase diagram of the binary Nb-S system from ambient pressures up to 250 GPa using $ab$ $initio$ evolutionary crystal structure prediction. We find several new stable compositions and phases, especially in the…

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…

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…

Understanding lattice dynamics and thermal transport in crystalline compounds with intrinsically low lattice thermal conductivity ($\kappa_L$) is crucial in condensed matter physics. In this work, we investigate the lattice thermal…

Hydrogen compounds are peculiar as the quantum nature of the proton can crucially affect their structural and physical properties. A remarkable example are the high-pressure phases of H$_2$O, where quantum proton fluctuations favor the…

La3Co4Sn13 is a superconducting material with transition temperature at Tc = 2.70 K, which presents a superlattice structural transition at T* ~ 150 K, a common feature for this class of compounds. However, for this material, it is not…