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

Mishra, S. K.; Gupta, M. K.; Mittal, R.; Kolesnikov, Alexander I.; Chaplot, S. L.

doi:10.1103/PhysRevB.93.214306

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

Journal Article · Wed Jun 22 00:00:00 EDT 2016 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.93.214306· OSTI ID:1259431

Mishra, S. K. ^[1]; Gupta, M. K. ^[1]; Mittal, R. ^[1]; Kolesnikov, Alexander I. ^[2]; Chaplot, S. L. ^[1]

Bhabha Atomic Research Centre, Mumbai (India)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

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 T_N. 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.

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Research Organization:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Spallation Neutron Source (SNS)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1259431

Alternate ID(s):: OSTI ID: 1258714

Journal Information:: Physical Review B, Vol. 93, Issue 21; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 8 works

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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