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Title: Pressure effect on hydrogen tunneling and vibrational spectrum in α-Mn

Here in this paper, the pressure effect on the tunneling mode and vibrational spectra of hydrogen in α-MnH0.07 has been studied by inelastic neutron scattering. Applying hydrostatic pressure of up to 30 kbar is shown to shift both the hydrogen optical modes and the tunneling peak to higher energies. First-principles calculations show that the potential for hydrogen in α-Mn becomes overall steeper with increasing pressure. At the same time, the barrier height and its extent in the direction of tunneling decrease and the calculations predict significant changes of the dynamics of hydrogen in α-Mn at 100 kbar, when the estimated tunneling splitting of the hydrogen ground state exceeds the barrier height.
Authors:
 [1] ;  [2] ;  [3] ;  [4] ;  [5] ;  [2] ;  [6]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Chemical and Engineering Materials Division
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Quantum Condensed Matter Division
  3. Russian Academy of Sciences (RAS), Moscow (Russia). Inst. for High Pressure Physics; Russian Academy of Sciences (RAS), Moscow (Russia). Inst. for Nuclear Research
  4. Russian Academy of Sciences (RAS), Moscow (Russia). Inst. of Solid State Physics
  5. Russian Academy of Sciences (RAS), Moscow (Russia). Inst. of Solid State Physics; Polish Academy of Sciences (PAS), Warsaw (Poland). Inst. of Physical Chemistry
  6. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Neutron Data Analysis and Visualization Division
Publication Date:
Grant/Contract Number:
AC05-00OR22725; AC02-05CH11231
Type:
Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 94; Journal Issue: 13; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Research Org:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Spallation Neutron Source (SNS)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE
OSTI Identifier:
1328306
Alternate Identifier(s):
OSTI ID: 1328484