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The stochastic self-consistent harmonic approximation: calculating vibrational properties of materials with full quantum and anharmonic effects
(IOP Publishing Ltd, 2021-07-13)
[EN] The efficient and accurate calculation of how ionic quantum and thermal fluctuations impact
the free energy of a crystal, its atomic structure, and phonon spectrum is one of the main
challenges of solid state physics, ...
Quantum anharmonic enhancement of superconductivity in P63/mmc ScH6 at high pressures: A first-principles study
(AIP Publishing, 2021-11-05)
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 ...
Quantum crystal structure in the 250-kelvin superconducting lanthanum hydride
(Springer Nature, 2020-02-05)
The discovery of superconductivity at 200 kelvin in the hydrogen sulfide system at high pressures demonstrated the potential of hydrogen-rich materials as high-temperature superconductors. Recent theoretical predictions ...
Anomalous High‐Temperature Superconductivity in YH6
(Wiley-VCH GmbH, 2021-03-10)
Pressure‐stabilized hydrides are a new rapidly growing class of high‐temperature superconductors, which is believed to be described within the conventional phonon‐mediated mechanism of coupling. Here, the synthesis of one ...
Strong anharmonic and quantum effects in Pm-3n AlH3 under high pressure: A first-principles study
(APS, 2021-04-29)
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
P≥99 GPa making use of ...