Electronic energy gap closure and metal-insulator transition in dense liquid hydrogen

Горелов, В. П.; Ceperley, David M.; Holzmann, Markus; Pierleoni, Carlo

doi:10.1103/physrevb.102.195133

Cited by 18 publications

(9 citation statements)

References 56 publications

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“…There is a liquid–liquid phase transition (between molecular and atomic liquids), as also shown on Figure . Calculations show the closure of the fundamental electronic gap strongly correlates with the onset of molecular dissociation. This phase transition is perhaps most accurately and precisely known from calculations, and this line is also shown in Figure .…”

Section: Discussion and Conclusionmentioning

confidence: 99%

Metallic Hydrogen: A Liquid Superconductor?

2021

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Metallic hydrogen is expected to exhibit remarkable physics. Of particular interest in this work is the possibility of high-temperature superconductivity. Comparing calculations of the superconducting critical temperatures of the solid phase to melting temperatures over a range of pressures leads to an interesting question: Will the solid, in a superconducting state, melt to a liquid that becomes a new state of matter: a superconducting liquid? In this work, the possibility of liquid superconductivity in metallic hydrogen is investigated. This is done by first-principles simulations and using the results of these to solve the Eliashberg equations. These are carried out over the pressure (and temperature) conditions where molecular dissociation is expected to first occur in the solid phase. Over the pressure range 386.8(4)–783.7(4) GPa, T c increases from 308(6) to 372(2) K with a maximum uncertainty of 10 K; it then decreases to 356(2) K at 883.7(3) GPa. Comparisons to the solid phase show that the critical temperature is not significantly changed between the two phases, though the physics behind their superconductivity is different. Careful comparisons of these values to recent results in the context of the hydrogen phase diagram show that they are higher than the melting temperatures and that the solid will melt to liquid atomic hydrogen. The results of this work (in this context) therefore suggest that liquid atomic hydrogen will indeed exist in a superconducting state. They also provide the pressure and temperature conditions over which to look for it.

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Section: Discussion and Conclusionmentioning

confidence: 99%

Metallic Hydrogen: A Liquid Superconductor?

2021

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“…The fluid-fluid (or plasma) phase transition in warm dense hydrogen and deuterium is actively studied both experimentally [1][2][3][4][5][6][7][8][9][10][11][12][13] and theoretically, [7,[14][15][16][17][18][19][20][21][22][23][24][25][26][27][28][29] but the complete theory has not yet been constructed. Despite being the first and simplest element in the periodic table, hydrogen demonstrates complex behaviour at high pressures and is of significant interest for condensed matter physics at a fundamental level.…”

Section: Introductionmentioning

confidence: 99%

Changes in properties of H₂ molecules at the fluid–fluid phase transition in warm dense hydrogen

Sartan

2022

Contributions to Plasma Physics

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The warm dense hydrogen is studied in the region of the fluid–fluid phase transition in the density functional theory framework. A formalized definition of the term “molecule” based on geometry is proposed for calculating the concentration of molecules H2 and their lifetime. Correlations between density, conductivity, H2 molecules' lifetime, interatomic distance, and their dissociation degree are studied. The transition from molecular fluid to atomic fluid is not abrupt, while there is a drastic change in the H2 molecules' lifetime at the density, where the phase transition occurs. It can be interpreted as the ionization of H2 to H2+$$ {H}_2^{+} $$ plus e− at the phase transition, and the start of dissociation of H2+$$ {H}_2^{+} $$ to H plus H+ right after the phase transition.

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“…Theoretically, LLPT of hydrogen is often described as a transition from the insulating molecular phase to the metallic atomic phase, supported by computational simulations [12][13][14][15][16][17][18][19][20], indicating or assuming that the molecular-atomic transition (MAT) and the insulatingmetallic transition (IMT) occur simultaneously. In recent years, new attention has been paid to the supercritical behavior and the location of liquid-liquid critical point in the computational community, involving studies using density functional theory (DFT), machine learning potentials and quantum Monte Carlo (QMC) [21][22][23][24][25][26]. Based on these studies, it is understood that below the critical point, if the temperature is above the melting line, LLPT is one phase transition where H 2 molecule dissociates and metallizes simultaneously; but above the critical point, the dissociation and metallization happen in a smooth and continuous manner.…”

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confidence: 99%

Onset of metallic transition in molecular liquid hydrogen

Guo¹,

Cheng²,

Xu³

et al. 2022

Preprint

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Liquid-liquid phase transition of hydrogen is at the center of hydrogen phase diagram as a promising route towards emergent properties such as the Wigner-Huntington metallization, superconductivity, and superfluidity. Here we report a study on the liquid-liquid phase transition of hydrogen using the state-of-the-art diffusion quantum Monte Carlo and density functional theory calculations. Our results suggest that the metallization process happens at lower pressures and temperatures compared to the structural phase transition of molecular to atomic hydrogen.The consequence is that metallized molecular hydrogen is stable at a wide range of pressures and temperatures. Our study breaks the conventional assumption that metallization coinciding with dissociation of hydrogen molecule, and the molecular metallic hydrogen liquid phase is likely to become the frontier of studying hydrogen phase transitions.

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Electronic energy gap closure and metal-insulator transition in dense liquid hydrogen

Cited by 18 publications

References 56 publications

Metallic Hydrogen: A Liquid Superconductor?

Metallic Hydrogen: A Liquid Superconductor?

Changes in properties of H₂ molecules at the fluid–fluid phase transition in warm dense hydrogen

Onset of metallic transition in molecular liquid hydrogen

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Electronic energy gap closure and metal-insulator transition in dense liquid hydrogen

Cited by 18 publications

References 56 publications

Metallic Hydrogen: A Liquid Superconductor?

Metallic Hydrogen: A Liquid Superconductor?

Changes in properties of H2 molecules at the fluid–fluid phase transition in warm dense hydrogen

Onset of metallic transition in molecular liquid hydrogen

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Changes in properties of H₂ molecules at the fluid–fluid phase transition in warm dense hydrogen