Bulletin of the American Physical Society
APS March Meeting 2023
Volume 68, Number 3
Las Vegas, Nevada (March 5-10)
Virtual (March 20-22); Time Zone: Pacific Time
Session N23: Electronic structure of topological materials (photoemission, etc.)-I
11:30 AM–2:18 PM,
Wednesday, March 8, 2023
Room: Room 215
Sponsoring
Unit:
DCMP
Chair: Azel Murzabekova, University of Illinois at Urbana-Champaign
Abstract: N23.00005 : Anharmonic treatment of the charge-density wave in the kagome-metal CsV3Sb5.*
12:18 PM–12:30 PM
Presenter:
Martin Gutierrez-Amigo
(University of the Basque Country UPV/EHU)
Author:
Martin Gutierrez-Amigo
(University of the Basque Country UPV/EHU)
Here, we make a non-perturbative treatment of anharmonicity [1] in order to solve the CDW by first-principles calculations. Due to anharmonic corrections, the M=(0.5,0,0) phonon is stabilized, thus, contradicting the usual nesting-driven-CDW picture in kagome-systems. On the other hand, the L=(0.5,0,0.5) phonon remains unstable and is responsible for the purely 3-dimensional CDW. These results restrict the possible order parameters and do not account for the collective condensation of M and L modes considered in the literature.
[1] Ortiz, B. R., Gomes, L. C., Morey, J. R., Winiarski, M., Bordelon, M., Mangum, J. S., Oswald, I. W. H., Rodriguez-Rivera, J. A., Neilson, J. R., Wilson, S. D., Ertekin, E., McQueen, T. M., & Toberer, E. S. (2019, September 16). New kagome prototype materials: discovery of KV3Sb5,RbV3Sb5 , and CsV3Sb5. Physical Review Materials, 3(9).
[2] Monacelli, L., Bianco, R., Cherubini, M., Calandra, M., Errea, I., & Mauri, F. (2021, July 13). The stochastic self-consistent harmonic approximation: calculating vibrational properties of materials with full quantum and anharmonic effects. Journal of Physics: Condensed Matter, 33(36), 363001.
*M.G.-A. is trankfull to the Education Department of the Basque Government for a predoctoral fellowship (trant number PRE_2020_2_0191) and the Spanish Ministerio de Ciencia e Innovación (grant number PID2019109905GB-C21).
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