Superconducting Behavior in Compressed Solid<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mi>SiH</mml:mi><mml:mn>4</mml:mn></mml:msub></mml:math>with a Layered Structure

Chen, Xiao‐Jia; Wang, Jianglong; Struzhkin, Viktor V.; Mao, Ho‐kwang; Hemley, Russell J.; Lin, Hai‐Qing

doi:10.1103/physrevlett.101.077002

Cited by 118 publications

(85 citation statements)

References 18 publications

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“…(ii) what is the physical origin behind the anomalous superconducting transition behavior in experiment? Many independent works have predicted the insulating I41/a structure to be the most stable phase from 50 to 220 GPa, 6,10,11 while experiments presented a P6 3 structure. 14 Moreover, as alluded above, the P6 3 structure of silane is dynamically unstable in this pressure range and is energetically quite unfavorable.…”

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confidence: 99%

“…The particular interesting is the case of silane (SiH 4 ), which was predicted to have at least seven phases. 10,11 Only one solid phase has been reported in the pressure range between 10 and 25 GPa with a monoclinic structure at room temperature. 12 At pressure above 60 GPa, Chen et al 13 found the pressure-induced metallization for silane by analyzing the infrared reflectivity data at room temperature.…”

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confidence: 99%

“…3 Recently, it was suggested that hydrogen-rich group IV hydrides can be metalized at much lower pressures because of the "chemical precompression" caused by the group IV atoms. [4][5][6][7][8][9][10][11] Therefore, much theoretical and experimental effort has focused on the possibility of attaining high-temperature superconductivity in group IV hydrides. The particular interesting is the case of silane (SiH 4 ), which was predicted to have at least seven phases.…”

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Superconducting high-pressure phase of platinum hydride from first principles

et al. 2011

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Recently a superconducting transition was found in silane in high-pressure experiments. However, the experimental x-ray diffraction (XRD) patterns do not match any one of proposed silane structures, and it has been suggested to be originated from a platinum hydride. Neither the structure nor superconductivity of any platinum hydride is known. Here the underlying physics behind the anomalous superconducting transition in experiment is revealed by first-principles calculations. We predict a stable hexagonal P63/mmc phase of platinum hydride at high pressure. Its lattice constants and simulated XRD pattern are in excellent agreement with the experimental results. The superconducting transition temperatures in this phase are found to coincide with the measured values, too. This discovery provides new insights into the unusual superconducting behavior reported for silane.

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Superconducting high-pressure phase of platinum hydride from first principles

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“…Indeed, after subsequent geometry re-optimization of the distorted structure we arrive at a structure of F dd2 symmetry (this structure has been previously reported in Refs. [11] and [12]) which exhibits a 2 + 2 + 2 coordination with two short (terminal) Si-H bonds and four longer (bridging) ones. Thus the coordination of Si by H is in a form of a distorted octahedron with every octahedron linked to another four by four of its corners.…”

Section: Phonon-guided Optimizationmentioning

confidence: 99%

“…Previous theoretical studies [11][12][13][14][15][16] were concentrated on establishing the structure of the claimed metallic form of silane. For this a wide range of strategies of screening the potential energy surface (PES) of this system have been employed: chemical intuition [13], procedure of random sampling [14], molecular dynamics [15] and evolutionary algorithm [16].…”

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Phonon Dispersion Analysis as an Indispensable Tool for Predictions of Solid State Polymorphism and Dynamic Metastability: Case of Compressed Silane

Kurzydłowski

Grochala

2011

Acta Phys. Pol. A

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This work is dedicated to Prof. Russell J. Hemley in recognition of his seminal contributions to high pressure sciencesDiamond anvil cell experiments suggest that upon compression above 26.5 GPa silane (SiH 4 ) forms a polymeric phase VI, whose crystal structure has not yet been solved. Here we present DFT calculations showing how phonon-guided optimization leads to a polymeric F dd2 structure which is the lowest-enthalpy polymorph of SiH 4 above 26.8 GPa, and which most probably can be identified as the experimentally observed polymeric phase. The new algorithm of predicting the lowest-energy structures enables simultaneous inspection of the potential energy surface of a given system, calculation of its vibrational properties, and assessment of chances for obtaining a metastable ambient-pressure structure via decompression. Our calculations indicate that at room temperature the differences in the vibrational and entropy terms contributing to the Gibbs free energy of different polymorphs of silane are negligible in comparison with corresponding differences in the zero-point energy corrections, in contrast to earlier suggestions. We also show that the F dd2 polymorph should be metastable upon decompression up to 5 GPa, which suggests the possibility of obtaining a polymeric ambient-pressure form of SiH 4 . Polymeric silane should exhibit facile thermal decomposition with evolution of molecular hydrogen and thus constitute an efficient (12.5 wt%) material for hydrogen storage.

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Superconducting and Superhard Ice

2020

ChemPhysChem

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Superconducting and superhard materials are essential for a myriad of scientific, biomedical and industrial applications. The contradiction between covalent bonds in superhard materials and metallic bonds in superconductors makes superconductivity and superhardness in the same material a very interesting and precious effect. Their abilities of zero‐resistance and anti‐pressure stem from the relationship between the crystal structure, chemical composition, and microstructure. The complexity of this interdependence limits researchers to conduct comprehensive experimental investigations, but can be supported by the theoretical calculations. Here, we report a general ab initio computational method to study three ice structures (Pmc21, P21 and C2/m) and predict their phase transitions quantitatively at terapascal pressure. We predict that the ice structure will become a superhard material above 1.3 TPa (corresponding to P21 and C2/m), and turn into a superconductor above 5.0 TPa (corresponding to C2/m) with a critical temperature of 1.782 K. The proposed work benefits the applications of low temperature superconductors in high energy physics and fusion research and provides opportunities to advance the development of superconducting and superhard materials through computation.

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Superconducting Behavior in Compressed SolidSiH4with a Layered Structure

Cited by 118 publications

References 18 publications

Superconducting high-pressure phase of platinum hydride from first principles

Superconducting high-pressure phase of platinum hydride from first principles

Phonon Dispersion Analysis as an Indispensable Tool for Predictions of Solid State Polymorphism and Dynamic Metastability: Case of Compressed Silane

Superconducting and Superhard Ice

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