TY - JOUR
T1 - Crystal structure of atomic hydrogen
AU - Natoli, V.
AU - Martin, Richard M.
AU - Ceperley, D. M.
N1 - Copyright:
Copyright 2015 Elsevier B.V., All rights reserved.
PY - 1993
Y1 - 1993
N2 - We have performed quantum Monte Carlo calculations on atomic metallic hydrogen at zero temperature and constant volume (r9 = 1.31) for protons rigidly fixed to lattice sites and for protons having zero point motion. By studying a variety of crystal structures including bcc, simple cubic, simple hexagonal, diamond, and β-Sn, we show that low-coordination structures, especially diamond, are energetically favored for a range of pressures around 3.0 Mbars. Our results show that it is essential to treat the electrons beyond the local density approximation and protons beyond the harmonic approximation to predict the correct ground state structure.
AB - We have performed quantum Monte Carlo calculations on atomic metallic hydrogen at zero temperature and constant volume (r9 = 1.31) for protons rigidly fixed to lattice sites and for protons having zero point motion. By studying a variety of crystal structures including bcc, simple cubic, simple hexagonal, diamond, and β-Sn, we show that low-coordination structures, especially diamond, are energetically favored for a range of pressures around 3.0 Mbars. Our results show that it is essential to treat the electrons beyond the local density approximation and protons beyond the harmonic approximation to predict the correct ground state structure.
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U2 - 10.1103/PhysRevLett.70.1952
DO - 10.1103/PhysRevLett.70.1952
M3 - Article
AN - SCOPUS:0001465858
SN - 0031-9007
VL - 70
SP - 1952
EP - 1955
JO - Physical Review Letters
JF - Physical Review Letters
IS - 13
ER -