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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 ...
Surface state tunable energy and mass renormalization from homothetic quantum dot arrays
(Royal Society of Chemistry, 2019-12-28)
Quantum dot arrays in the form of molecular nanoporous networks are renowned for modifying the electronic surface properties through quantum confinement. Here we show that, compared to the pristine surface state, the band ...
Reduced Carbon Monoxide Saturation Coverage on Vicinal Palladium Surfaces: the Importance of the Adsorption Site
(American Chemical Society, 2021-10-07)
[EN]Steps at metal surfaces may influence energetics and kinetics of catalytic reactions in unexpected ways. Here, we report a significant reduction of the CO saturation coverage in Pd vicinal surfaces, which in turn is ...
Band Structure and Energy Level Alignment of Chiral Graphene Nanoribbons on Silver Surfaces
(MDPI, 2021-12-06)
Chiral graphene nanoribbons are extremely interesting structures due to their narrow band gaps and potential development of spin-polarized edge states. Here, we study their band structure on low work function silver surfaces. ...
Effect of the valence state on the band magnetocrystalline anisotropy in two-dimensional rare-earth/noble-metal compounds
(American Physical Society, 2022)
[EN] In intermetallic compounds with zero orbital momentum (L = 0) the magnetic anisotropy and the electronic band structure are interconnected. Here, we investigate this connection in divalent Eu and trivalent Gd intermetallic ...
Atomically-Precise Texturing of Hexagonal Boron Nitride Nanostripes
(Wiley, 2021-09)
Monolayer hexagonal boron nitride (hBN) is attracting considerable attention because of its potential applications in areas such as nano- and opto-electronics, quantum optics and nanomagnetism. However, the implementation ...
Absence of sizable superconductivity in hydrogen boride: A first-principles study
(APS, 2022-12-12)
The recently synthesized hydrogen boride monolayer in the Cmmm phase is a promising superconductor due to its similarity to MgB2 and the large hydrogen content in its structure. Making use of first-principles calculations ...
Ab initio study of metastable occupation of tetrahedral sites in palladium hydrides and its impact on superconductivity
(APS, 2023-01-11)
A recent experimental work on palladium hydrides suggested that metastable structures with hydrogen atoms occupying tetrahedral sites could lead to superconductivity above 50 K, a huge increase compared to the 9 K critical ...
The 2021 room-temperature superconductivity roadmap
(IOP, 2022-03-03)
Designing materials with advanced functionalities is the main focus of contemporary solid-state physics and chemistry. Research efforts worldwide are funneled into a few high-end goals, one of the oldest, and most fascinating ...
Excitonic insulator to superconductor phase transition in ultra-compressed helium
(Springer Nature, 2023-07-25)
Helium, the second most abundant element in the universe, exhibits an extremely large electronic band gap of about 20 eV at ambient pressures. While the metallization pressure of helium has been accurately determined, thus ...