High-throughput discovery of high-temperature conventional superconductors

Shipley, Alice M.; Hutcheon, Michael; Needs, R. J.; Pickard, Chris J.

doi:10.1103/physrevb.104.054501

Cited by 74 publications

(72 citation statements)

References 111 publications

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“…It is shown that electron-phonon coupling constant λ for many hydrides is typically predicted to above 2 and some even reaches 5.8 in CaH 6 [23] . Provided BCS-Eliashberg-Migdal theory usually accounts for the universal behavior of conventional superconductors with λ < 1.5-2, the validity of the theory for strongly coupling hydrides is still under debate [78][79][80].…”

Section: The Limits Of the Bcs-eliashberg Theorymentioning

confidence: 99%

“…To demonstrate the relationship between T c and pressure, we plot the figure of merit S, which is an index designed [23,24] to compare experimental reported superconductors. The S value of MgB 2 is 1, which serves as a benchmark.…”

Section: Introductionmentioning

confidence: 99%

“…Currently, predictions based on the BCS-Eliashberg-Midgal theory [41][42][43] with the aid of the first principle density functional theory (DFT) calculations [44,45] have already contributed a large amount of computational data on binary hydrides [25][26][27][28][29][30][31][32][33][34][35][36][37], and more works are being rapidly extended to the ternary, quadratic, and non-hydrogen systems. Recently several new hydrides with high T c values are predicted, including a binary hydride NaH 6 with a T c of 267 K within 100 GPa [23], a ternary hydride Li 2 MgH 16 of a T c of 473 K at 250 GPa [46], and another ternary hydride LaBH 8 with a T c of 126 K at 50 GPa [47], which are driving more experimental discoveries in the future.…”

Section: Introductionmentioning

confidence: 99%

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Future Study of Dense Superconducting Hydrides at High Pressure

2021

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The discovery of a record high superconducting transition temperature (Tc) of 288 K in a pressurized hydride inspires new hope to realize ambient-condition superconductivity. Here, we give a perspective on the theoretical and experimental studies of hydride superconductivity. Predictions based on the BCS–Eliashberg–Midgal theory with the aid of density functional theory have been playing a leading role in the research and guiding the experimental realizations. To date, about twenty hydrides experiments have been reported to exhibit high-Tc superconductivity and their Tc agree well with the predicted values. However, there are still some controversies existing between the predictions and experiments, such as no significant transition temperature broadening observed in the magnetic field, the experimental electron-phonon coupling beyond the Eliashberg–Midgal limit, and the energy dependence of density of states around the Fermi level. To investigate these controversies and the origin of the highest Tc in hydrides, key experiments are required to determine the structure, bonding, and vibrational properties associated with H atoms in these hydrides.

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Section: The Limits Of the Bcs-eliashberg Theorymentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Future Study of Dense Superconducting Hydrides at High Pressure

2021

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“…In particular, the values of T c = 220-260K were obtained in such systems as LaH 10 [9, 10], YH 6 [11], (La,Y)H 6,10 [11], YH 9 [13] under pressure about 250 GPa. Perhaps most recent ab -initio study of this sort is provided in the work [43] with detailed descriptions of many of previous results. While all cited experimental papers in superconductivity in hydrides have measured the resistivity drop at T c , the Meissner effect in the hydrogen sulfide has been also studied with the Mossbauer effect measurements in the diamond anvil cell [44] that is very important to be sure that the superconductor state is realized indeed.…”

Section: Hydrogen-rich Superconductorsmentioning

confidence: 99%

Hydrides under High Pressure

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Овчинников

2021

J Supercond Nov Magn

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The experimental discovery of the highest, up to 0 degree Celsius, superconducting transition temperatures T c in the class of so-called hydrides under high pressure is undoubtedly the striking event in modern physics. In this paper, we give a short overview of the some history of the room-temperature conventional superconductivity. A theoretical description of such high T c , as was shown and even predicted in a number of ab initio works, can be unambiguously given in the framework of the electron-phonon mechanism of Cooper pairing. Thus, the basic equation to calculate T c will be the one proposed in 1957 by Bardeen, Cooper, and Schriefer. It is known that in this case the value of T c is directly determined by a number of effective parameters: the Debye frequency, the density of electronic states at the Fermi level, and the electron-phonon interaction constant. Within the framework of the modern development of the density functional theory, all these quantities can be obtained using standard packages for band structure calculations.

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“…While it is very exciting to strive for new superconductors with even higher T c 's attaining hot superconductivity [13][14][15], lowering the required stabilization pressures while retaining T c above the boiling point of nitrogen (77 K) is of even greater importance [15][16][17][18][19][20][21]. In fact, the discovery of a conventional (s-wave) superconductor with these properties would open up a wide array of technological applications in key strategical sectors such as energy conservation, climate change, and medicine.…”

Section: Introductionmentioning

confidence: 99%

In-silico synthesis of lowest-pressure high-$T_\text{c}$ ternary superhydrides

Lucrezi,

Di Cataldo,

von der Linden

et al. 2021

Preprint

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We report the theoretical prediction of two novel high-performing hydride superconductors BaSiH8 and SrSiH8. They are thermodynamically stable above pressures of 130 and 174 GPa, respectively, and metastable below that. Employing anharmonic phonon calculations, we determine the minimum pressures of dynamical stability to be around 3 GPa for BaSiH8 and 27 GPa for SrSiH8, and using the fully anisotropic Migdal-Eliashberg theory, we predict Tc's around 71 and 126 K, respectively. We also introduce a method to estimate the lowest pressure of synthesis, based on the calculation of the enthalpy barriers protecting the BaSiH8 F m 3m structure from decomposition at various pressures. This kinetic pressure threshold is sensibly higher than the one based on dynamic stability, but gives a much more rigorous limit for synthesizability.

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High-throughput discovery of high-temperature conventional superconductors

Cited by 74 publications

References 111 publications

Future Study of Dense Superconducting Hydrides at High Pressure

Future Study of Dense Superconducting Hydrides at High Pressure

Hydrides under High Pressure

In-silico synthesis of lowest-pressure high-$T_\text{c}$ ternary superhydrides

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