skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

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

Abstract

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:
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)
OSTI Identifier:
1328306
Alternate Identifier(s):
OSTI ID: 1328484
Grant/Contract Number:  
AC05-00OR22725; AC02-05CH11231
Resource Type:
Journal Article: 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)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Kolesnikov, Alexander I, Podlesnyak, Andrey A, Sadykov, Ravil A., Antonov, Vladimir E., Kuzovnikov, Michael, Ehlers, Georg, and Granroth, Garrett E. Pressure effect on hydrogen tunneling and vibrational spectrum in α-Mn. United States: N. p., 2016. Web. doi:10.1103/PhysRevB.94.134301.
Kolesnikov, Alexander I, Podlesnyak, Andrey A, Sadykov, Ravil A., Antonov, Vladimir E., Kuzovnikov, Michael, Ehlers, Georg, & Granroth, Garrett E. Pressure effect on hydrogen tunneling and vibrational spectrum in α-Mn. United States. doi:10.1103/PhysRevB.94.134301.
Kolesnikov, Alexander I, Podlesnyak, Andrey A, Sadykov, Ravil A., Antonov, Vladimir E., Kuzovnikov, Michael, Ehlers, Georg, and Granroth, Garrett E. Mon . "Pressure effect on hydrogen tunneling and vibrational spectrum in α-Mn". United States. doi:10.1103/PhysRevB.94.134301. https://www.osti.gov/servlets/purl/1328306.
@article{osti_1328306,
title = {Pressure effect on hydrogen tunneling and vibrational spectrum in α-Mn},
author = {Kolesnikov, Alexander I and Podlesnyak, Andrey A and Sadykov, Ravil A. and Antonov, Vladimir E. and Kuzovnikov, Michael and Ehlers, Georg and Granroth, Garrett E},
abstractNote = {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.},
doi = {10.1103/PhysRevB.94.134301},
journal = {Physical Review B},
number = 13,
volume = 94,
place = {United States},
year = {Mon Oct 03 00:00:00 EDT 2016},
month = {Mon Oct 03 00:00:00 EDT 2016}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Save / Share:

Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Special points for Brillouin-zone integrations
journal, June 1976

  • Monkhorst, Hendrik J.; Pack, James D.
  • Physical Review B, Vol. 13, Issue 12, p. 5188-5192
  • DOI: 10.1103/PhysRevB.13.5188

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999