High pressure structures and superconductivity of AlH<sub>3</sub>(H<sub>2</sub>) predicted by first principles

Hou, Pugeng; Zhao, Xiao-Lei; Tian, Fubo; Li, Da; Duan, Defang; Zhao, Zhonglong; Chu, Binhua; Liu, Bingbing; Cui, Tian

doi:10.1039/c4ra14990d

Cited by 35 publications

(24 citation statements)

References 46 publications

(52 reference statements)

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“…52 To study the superconductivity of C2/m in HCl and HBr, the EPC parameter λ, logarithmic average phonon frequency ω log , and Eliashberg function α 2 F(ω) were obtained using density functional perturbation theory. The calculated λ of HCl was 0.56, and the phonon frequency logarithmic average ω log calculated directly from the phonon spectrum was 1094 K at 250 GPa.…”

Section: Resultsmentioning

confidence: 99%

Novel Superconducting Phases of HCl and HBr under High Pressure: An Ab Initio Study

Chen

Sun

et al. 2015

J. Phys. Chem. C

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The novel superconducting C2/m phases of HCl and HBr were predicted using the developed particle swarm optimization algorithm for crystal structure prediction. The calculated results showed that the phase transition from P-1 to C2/m phases occurred at 250 and 120 GPa for HCl and HBr, respectively. Hydrogen bond symmetrization was observed in the newly predicted C2/m phase. No imaginary phonon frequencies in the whole Brillouin zone indicated that the C2/m phases of HCl and HBr were dynamically stable. In addition, the C2/m phase of HBr was the most stable structure, which rejected the earlier hypotheses of elemental decomposition into bromine and hydrogen. Perturbative linear response calculations predicted that the critical temperature T c of the C2/m phase of HCl could reach 20 K at 250 GPa.

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Section: Resultsmentioning

confidence: 99%

Novel Superconducting Phases of HCl and HBr under High Pressure: An Ab Initio Study

Chen

Sun

et al. 2015

J. Phys. Chem. C

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“…The following works refer to studies of binary hydrides under pressure for which some of the information was taken Fig. 21: Li [542], K [543], Fr [434], Be [544], Mg [545], Ca [176], Sr [546,547] Ba [548], Ra [434], Sc [549], Y [182], La [182,177], (Ce, Pr, Nd, Ho, Er, Tm, and Lu) [434], Ac [550], Th [551], Pa [434,552], U [553], (Np, Cm) [434], (Ti,Zr,Hf) [434], V [554], Nb [555,556], Ta [557], Cr [558], W [559], Tc [560], Ru [561], Os [562], (Rh,Ir) [563], Pd [440,564], Pt [565,566,563,567], Au [563], B [568], Al [569], Ga [570], In [571], Si [159,572], Ge [573,574,…”

Section: Appendixmentioning

confidence: 99%

A perspective on conventional high-temperature superconductors at high pressure: Methods and materials

et al. 2020

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Two hydrogen-rich materials: H 3 S and LaH 10 , synthesized at megabar pressures have revolutionized the field of superconductivity by providing a first glimpse into the solution for the hundred-year-old problem of room-temperature superconductivity. The mechanism governing these exceptional superconductors is the conventional electron-phonon coupling. Here, we describe recent advances in experimental techniques, superconductivity theory and first-principles computational methods, which made this discovery possible. The aim of this work is to provide an up-to-date compendium of the available results on superconducting hydrides and explain the synergy of different methodologies that led to the extraordinary discoveries in the field. Furthermore, in an attempt to evidence empirical rules governing superconductivity in binary hydrides under pressure, we discuss general trends in electronic structure and chemical bonding. The last part of the Review introduces possible strategies to optimize pressure and transition temperatures in conventional superconducting materials. Directions for future research in areas of theory, computational methods and high-pressure experiments are proposed, in order to advance our understanding of superconductivity.

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“…CSP techniques have been employed to predict the structures adopted by AlH n (n = 5, 7, 9) up to 300 GPa. 240 The most stable phase below 73 GPa, P 1-(AlH 3 )H 2 , could be thought of as a vdW compound. Pressure was found to induce a transformation to a semiconducting P 1 symmetry phase, which had the lowest enthalpy of any AlH 5 configuration examined below 250 GPa.…”

Section: Aluminummentioning

confidence: 99%

The Search for Superconductivity in High Pressure Hydrides

Zarifi

Terpstra

et al. 2019

Reference Module in Chemistry, Molecular Sciences and Chemical Engineering

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The computational and experimental exploration of the phase diagrams of binary hydrides under high pressure has uncovered phases with novel stoichiometries and structures, some which are superconducting at quite high temperatures. Herein we review the plethora of studies that have been undertaken in the last decade on the main group and transition metal hydrides, as well as a few of the rare earth hydrides at pressures attainable in diamond anvil cells. The aggregate of data shows that the propensity for superconductivity is dependent upon the species used to "dope" hydrogen, with some of the highest values obtained for elements that belong to the alkaline and rare earth, or the pnictogen and chalcogen families.

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High pressure structures and superconductivity of AlH₃(H₂) predicted by first principles

Abstract: An intriguing sandwich-like metallic phase of P21/m-Z AlH3(H2) with superconducting temperatures of 132–146 K at 250 GPa.

Cited by 35 publications

References 46 publications

Novel Superconducting Phases of HCl and HBr under High Pressure: An Ab Initio Study

Novel Superconducting Phases of HCl and HBr under High Pressure: An Ab Initio Study

A perspective on conventional high-temperature superconductors at high pressure: Methods and materials

The Search for Superconductivity in High Pressure Hydrides

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High pressure structures and superconductivity of AlH3(H2) predicted by first principles

Abstract: An intriguing sandwich-like metallic phase of P21/m-Z AlH3(H2) with superconducting temperatures of 132–146 K at 250 GPa.

Cited by 35 publications

References 46 publications

Novel Superconducting Phases of HCl and HBr under High Pressure: An Ab Initio Study

Novel Superconducting Phases of HCl and HBr under High Pressure: An Ab Initio Study

A perspective on conventional high-temperature superconductors at high pressure: Methods and materials

The Search for Superconductivity in High Pressure Hydrides

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Product

Resources

About

High pressure structures and superconductivity of AlH₃(H₂) predicted by first principles