Anharmonic Eigenvectors and Acoustic Phonon Disappearance in Quantum Paraelectric SrTiO3

He, Xing; Bansal, Dipanshu; Winn, Barry; Chi, Songxue; Boatner, Lynn; Delaire, Olivier

doi:10.1103/PhysRevLett.124.145901

Anharmonic Eigenvectors and Acoustic Phonon Disappearance in Quantum Paraelectric SrTiO₃

Journal Article · Thu Apr 09 00:00:00 EDT 2020 · Physical Review Letters

DOI:https://doi.org/10.1103/PhysRevLett.124.145901· OSTI ID:1608830

^[1]; ^[2]; Winn, Barry ^[3]; ^[3]; Boatner, Lynn ^[4]; ^[4]

Duke Univ., Durham, NC (United States); Duke University
Indian Inst. of Technology Bombay, Mumbai (India)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Duke Univ., Durham, NC (United States)

Pronounced anomalies in the SrTiO₃ dynamical structure factor, S(Q,E), including the disappearance of acoustic phonon branches at low temperatures, were uncovered with inelastic neutron scattering (INS) and simulations. The striking effect reflects anharmonic couplings between acoustic and optic phonons and the incipient ferroelectric instability near the quantum critical point. It is rationalized using a first-principles renormalized anharmonic phonon approach, pointing to nonlinear Ti-O hybridization causing unusual changes in real-space phonon eigenvectors, frequencies, group velocities, and scattering phase space. Lastly, our method is general and establishes how T dependences beyond the harmonic regime, assessed by INS mapping of large reciprocal-space volumes, provide real-space insights into anharmonic atomic dynamics near phase transitions.

View Accepted Manuscript (DOE)

Research Organization:: Duke Univ., Durham, NC (United States); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division

Grant/Contract Number:: AC02-05CH11231; AC05-00OR22725; SC0016166; SC0019978

OSTI ID:: 1608830

Alternate ID(s):: OSTI ID: 1616816
OSTI ID: 1632938

Journal Information:: Physical Review Letters, Journal Name: Physical Review Letters Journal Issue: 14 Vol. 124; ISSN 0031-9007; ISSN PRLTAO

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Anharmonic Eigenvectors and Acoustic Phonon Disappearance in Quantum Paraelectric SrTiO3

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Anharmonic Eigenvectors and Acoustic Phonon Disappearance in Quantum Paraelectric SrTiO₃