Cathode materials undergo various phase transitions during the charge/discharge process, and the structural transitions significantly affect the battery performance. Although phonon properties can provide a direct clue for structural stability and transitions, it has been less explored in sodium cathode materials. Here, using the first-principles calculations, we investigate phonon and electronic properties of various layered NaMnO2 materials, especially focusing on the dependency of the Jahn–Teller distortion of Mn3+. The phonon dispersion curves show that the O′3 and P′2 structures with the Jahn–Teller distortion are dynamically stable in contrast to undistorted O3 and P2 structures. The structural instability of O3 and P2 structures is directly observed from the imaginary phonon frequencies, as so-called phonon soft modes, whose corresponding displacements are from O atoms distorting along the local Mn–O bond direction in the MnO6 octahedra. This is consistent with the experimental stability and a structural transition with the Jahn–Teller distortion at the high Na concentration. The orbital-decomposed density of states presents the orbital redistribution by the Jahn–Teller distortion, such as eg-band splitting in both O′3 and P′2 system, and the stability of O′3 and P′2 is not sensitive to the electron–electron correlation. Our results demonstrate the importance of phonon analysis to further understand the structural stability and phase transitions in cathode materials.
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7 August 2022
Research Article|
August 01 2022
Phonon study of Jahn–Teller distortion and phase stability in NaMnO2 for sodium-ion batteries
Haeyoon Jung
;
Haeyoon Jung
(Data curation, Formal analysis, Methodology, Writing – original draft, Writing – review and editing)
1
Department of Physics Education, Kyungpook National University
, Daegu 41566, South Korea
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Jiyeon Kim
;
Jiyeon Kim
a)
(Data curation, Formal analysis, Investigation, Methodology, Supervision, Writing – original draft, Writing – review and editing)
1
Department of Physics Education, Kyungpook National University
, Daegu 41566, South Korea
2
The Center for High Energy Physics, Kyungpook National University
, Daegu 41566, South Korea
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Sooran Kim
Sooran Kim
a)
(Conceptualization, Data curation, Formal analysis, Funding acquisition, Methodology, Project administration, Supervision, Writing – original draft, Writing – review and editing)
1
Department of Physics Education, Kyungpook National University
, Daegu 41566, South Korea
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J. Appl. Phys. 132, 055101 (2022)
Article history
Received:
January 30 2022
Accepted:
July 07 2022
Citation
Haeyoon Jung, Jiyeon Kim, Sooran Kim; Phonon study of Jahn–Teller distortion and phase stability in NaMnO2 for sodium-ion batteries. J. Appl. Phys. 7 August 2022; 132 (5): 055101. https://doi.org/10.1063/5.0086903
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