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

Journal Article · · Physical Review B
 [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
+ Show Author Affiliations

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.

Research Organization:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Spallation Neutron Source (SNS)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
AC05-00OR22725; AC02-05CH11231
OSTI ID:
1328306
Alternate ID(s):
OSTI ID: 1328484
Journal Information:
Physical Review B, Vol. 94, Issue 13; ISSN 2469-9950
Publisher:
American Physical Society (APS)Copyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 7 works
Citation information provided by
Web of Science

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Neutron Instruments for Research in Coordination Chemistry: Neutron Instruments for Research in Coordination Chemistry journal January 2019
Effect of fine-tuning pore structures on the dynamics of confined water journal May 2019
Ni–Cr–Al Alloy for neutron scattering at high pressures journal February 2019
Solubility of deuterium and hydrogen in fcc iron at high pressures and temperatures journal November 2019

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