Lattice dynamics in perovskite halides CsSnX3 with X=I, Br, Cl

Huang, Ling-yi; Lambrecht, Walter R.  L.

doi:10.1103/PhysRevB.90.195201

Title: Lattice dynamics in perovskite halides $CsSn X_{3}$ with $X = I, Br, Cl$

Journal Article · Wed Nov 05 00:00:00 EST 2014 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.90.195201· OSTI ID:1593456

Huang, Ling-yi ^[1];

^[1]

Case Western Reserve Univ., Cleveland, OH (United States)

The first-principles linear response approach is used within the local-density approximation to calculate the full phonon band structures and phonon density of states (DOS) of CsSnX₃ (X=Cl, Br, or I) in different phases. The relations between soft phonon modes and phase transitions are investigated. We find soft phonon modes only in the cubic and tetragonal phases, not in the orthorhombic and monoclinic phases. A dispersionless soft phonon branch spreads from the k point M to R in the Brillouin zone of the cubic phase. The lower symmetry tetragonal phase results from the condensation of the soft phonon mode at the k point M. Additionally, the condensation of the soft phonon mode at the k point Z in the Brillouin zone of tetragonal phase results in the orthorhombic γ phase. To facilitate comparison with experimental data, we calculate infrared spectra for the cubic phase. At this point only a limited comparison with experimental data is possible. We find that the calculated modes agree with the available experimental data when we assign the second and third calculated modes to the experimental first and second modes. The lowest calculated mode is at a frequency where the phonon DOS has a maximum value. So the strong phonon-phonon interaction results in short phonon lifetime or strong broadening, which could explain why this mode has not been observed. Our first-principles calculated IR spectra show that the third observed mode in IR absorption is actually the highest longitudinal optical (LO) rather than transverse optical mode. We show, furthermore, that a strong LO-plasmon coupling may be expected in these materials and can explain observed Raman data for CsSnI₃.

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Research Organization:: Case Western Reserve Univ., Cleveland, OH (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0008933; ER 46874–SC0008933

OSTI ID:: 1593456

Alternate ID(s):: OSTI ID: 1180124

Journal Information:: Physical Review. B, Condensed Matter and Materials Physics, Vol. 90, Issue 19; ISSN 1098-0121

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 68 works

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