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Ground-State Structures of Atomic Metallic Hydrogen
Open accessAbstract
Ab initio random structure searching using density functional theory is used to determine the ground-state structures of atomic metallic hydrogen from 500 GPa to 5 TPa. Including proton zero-point motion within the harmonic approximation, we estimate that molecular hydrogen dissociates into a monatomic body-centered tetragonal structure near 500 GPa (r(s)=1.23) that remains stable to 1 TPa (r(s)=1.11). At higher pressures, hydrogen stabilizes in an …ABCABC… planar structure that is similar to the ground state of lithium, but with a different stacking sequence. With increasing pressure, this structure compresses to the face-centered cubic lattice near 3.5 TPa (r(s)=0.92).
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Cited by
Peng, F., Sun, Y., Pickard, C. J., Needs, R. J., Wu, Q., & Ma, Y. (2017) · Physical Review Letters · doi:10.1103/physrevlett.119.107001 · Cited by 955
Observation of the Wigner-Huntington transition to metallic hydrogen
Dias, R. P., & Silvera, I. F. (2017) · Science · doi:10.1126/science.aal1579 · Cited by 578
Ma, L., Wang, K., Xie, Y., Yang, X., Wang, Y., Zhou, M., Liu, H., Yu, X., Zhao, Y., Wang, H., et al. (2022) · Physical Review Letters · doi:10.1103/physrevlett.128.167001 · Cited by 469
Generalized convex hull construction for materials discovery
Anelli, A., Engel, E. A., Pickard, C. J., & Ceriotti, M. (2018) · Physical Review Materials · doi:10.1103/physrevmaterials.2.103804 · Cited by 48
Metadata
- Authors
- McMahon, J. M., & Ceperley, D. M.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 2011-04-19
- Volume
- 106
- Issue
- 16
- Pages
- 165302-165302
- ISSN
- 0031-9007 (ISSN-L)
- 1079-7114
- OpenAlex
- W1617414103
- Cited by
- 204
- References
- 0
- FWCI
- 12.89
- Type
- journal article
- Language
- en
- Open access
- green
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