Original language | English |
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Article number | 042058 |
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Journal | Journal of Physics: Conference Series |
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Volume | 950 |
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Early online date | 7 Nov 2017 |
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DOIs | |
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Publication status | E-pub ahead of print - 7 Nov 2017 |
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We present extensive molecular dynamics (MD) simulations investigating numerous candidate crystal structures for hydrogen in conditions around the present experimental frontier (400GPa). Spontaneous phase transitions in the simulations reveal a new structure candidate comprising twofold coordinated chains of hydrogen atoms. We explain the electronic structure of this phase in terms of a charge density wave and calculate its experimental signature. In detailed tests of the accuracy of our calculation, we find that k-point sampling is far more important in MD than in static calculations, because of the freedom it give the atoms to rearrange themselves optimally for the given sampling.
- cond-mat.mtrl-sci, physics.chem-ph
ID: 25353540