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Title: Spin-phonon coupling and high-pressure phase transitions of RMnO3 (R=Ca and Pr): An inelastic neutron scattering and first-principles study

Abstract

Here, we report inelastic neutron scattering measurements over 7–1251 K in CaMnO3 covering various phase transitions, and over 6–150 K in PrMnO3 covering the magnetic transition. The excitations around 20 meV in CaMnO3 and at 17 meV in PrMnO3 at low temperatures are found to be associated with magnetic origin. We observe coherent magnetic neutron scattering in localized regions in reciprocal space and show it to arise from long-range correlated magnetic spin-waves below the magnetic transition temperature (TN) and short-range stochastic spin-spin fluctuations above TN. In spite of the similarity of the structure of the two compounds, the neutron inelastic spectrum of PrMnO3 exhibits broad features at 150 K unlike well-defined peaks in the spectrum of CaMnO3. This might result from the difference in the nature of interactions in the two compounds (magnetic and Jahn-Teller distortion). Ab initio phonon calculations have been used to interpret the observed phonon spectra. The ab initio calculations at high pressures show that the variations of Mn-O distances are isotropic for CaMnO3 and highly anisotropic for PrMnO3. The calculation in PrMnO3 shows the suppression of Jahn-Teller distortion and simultaneous insulator-to-metal transition. It appears that this transition may not be associated with the occurrence of themore » tetragonal phase above 20 GPa as reported in the literature, since the tetragonal phase is found to be dynamically unstable, although it is found to be energetically favored over the orthorhombic phase above 20 GPa. CaMnO3 does not show any phase transition up to 60 GPa.« less

Authors:
 [1];  [1];  [1];  [2];  [1]
  1. Bhabha Atomic Research Centre, Mumbai (India)
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
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)
OSTI Identifier:
1259431
Alternate Identifier(s):
OSTI ID: 1258714
Grant/Contract Number:  
AC05-00OR22725
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 93; Journal Issue: 21; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats

Mishra, S. K., Gupta, M. K., Mittal, R., Kolesnikov, Alexander I., and Chaplot, S. L.. Spin-phonon coupling and high-pressure phase transitions of RMnO3 (R=Ca and Pr): An inelastic neutron scattering and first-principles study. United States: N. p., 2016. Web. https://doi.org/10.1103/PhysRevB.93.214306.
Mishra, S. K., Gupta, M. K., Mittal, R., Kolesnikov, Alexander I., & Chaplot, S. L.. Spin-phonon coupling and high-pressure phase transitions of RMnO3 (R=Ca and Pr): An inelastic neutron scattering and first-principles study. United States. https://doi.org/10.1103/PhysRevB.93.214306
Mishra, S. K., Gupta, M. K., Mittal, R., Kolesnikov, Alexander I., and Chaplot, S. L.. Wed . "Spin-phonon coupling and high-pressure phase transitions of RMnO3 (R=Ca and Pr): An inelastic neutron scattering and first-principles study". United States. https://doi.org/10.1103/PhysRevB.93.214306. https://www.osti.gov/servlets/purl/1259431.
@article{osti_1259431,
title = {Spin-phonon coupling and high-pressure phase transitions of RMnO3 (R=Ca and Pr): An inelastic neutron scattering and first-principles study},
author = {Mishra, S. K. and Gupta, M. K. and Mittal, R. and Kolesnikov, Alexander I. and Chaplot, S. L.},
abstractNote = {Here, we report inelastic neutron scattering measurements over 7–1251 K in CaMnO3 covering various phase transitions, and over 6–150 K in PrMnO3 covering the magnetic transition. The excitations around 20 meV in CaMnO3 and at 17 meV in PrMnO3 at low temperatures are found to be associated with magnetic origin. We observe coherent magnetic neutron scattering in localized regions in reciprocal space and show it to arise from long-range correlated magnetic spin-waves below the magnetic transition temperature (TN) and short-range stochastic spin-spin fluctuations above TN. In spite of the similarity of the structure of the two compounds, the neutron inelastic spectrum of PrMnO3 exhibits broad features at 150 K unlike well-defined peaks in the spectrum of CaMnO3. This might result from the difference in the nature of interactions in the two compounds (magnetic and Jahn-Teller distortion). Ab initio phonon calculations have been used to interpret the observed phonon spectra. The ab initio calculations at high pressures show that the variations of Mn-O distances are isotropic for CaMnO3 and highly anisotropic for PrMnO3. The calculation in PrMnO3 shows the suppression of Jahn-Teller distortion and simultaneous insulator-to-metal transition. It appears that this transition may not be associated with the occurrence of the tetragonal phase above 20 GPa as reported in the literature, since the tetragonal phase is found to be dynamically unstable, although it is found to be energetically favored over the orthorhombic phase above 20 GPa. CaMnO3 does not show any phase transition up to 60 GPa.},
doi = {10.1103/PhysRevB.93.214306},
journal = {Physical Review B},
number = 21,
volume = 93,
place = {United States},
year = {2016},
month = {6}
}

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    Works referencing / citing this record:

    Nature of the octahedral tilting phase transitions in perovskites: A case study of CaMnO 3
    journal, January 2018