Tuning the energy landscape of CaTiO3 into that of antiferroelectric PbZrO3

Zhang, Huazhang; Chih-Hsuan, Chao; Bastogne, Louis; Sasani, Alireza; Ghosez, Philippe

doi:10.1103/PhysRevB.108.L140304

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Tuning the energy landscape of CaTiO3 into that of antiferroelectric PbZrO3

Zhang, Huazhang; Chih-Hsuan, Chao; Bastogne, Louis et al.

2023 • In Physical Review. B, (108), p. 140304

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https://hdl.handle.net/2268/309584

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10.1103/PhysRevB.108.L140304

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Keywords :

CaTiO3; energy landscape; antiferroelectric; PbZrO3

Disciplines :

Physics

Author, co-author :

Zhang, Huazhang ; Université de Liège - ULiège > Complex and Entangled Systems from Atoms to Materials (CESAM)

Chih-Hsuan, Chao

Bastogne, Louis ; Université de Liège - ULiège > Complex and Entangled Systems from Atoms to Materials (CESAM)

Sasani, Alireza ; Université de Liège - ULiège > Complex and Entangled Systems from Atoms to Materials (CESAM)

Ghosez, Philippe ; Université de Liège - ULiège > Département de physique > Physique théorique des matériaux

Language :

English

Title :

Tuning the energy landscape of CaTiO3 into that of antiferroelectric PbZrO3

Publication date :

20 October 2023

Journal title :

Physical Review. B

ISSN :

2469-9950

eISSN :

2469-9969

Publisher :

American Physical Society, College Park, United States - Maryland

Issue :

108

Pages :

L 140304

Peer reviewed :

Peer Reviewed verified by ORBi

Tags :

CÉCI : Consortium des Équipements de Calcul Intensif
Tier-1 supercomputer

European Projects :

H2020 - 964931 - TSAR - Topological Solitons in Antiferroics

Name of the research project :

TSAR
PDR Promospan
IPD Stema

Funders :

EU - European Union [BE]
F.R.S.-FNRS - Fonds de la Recherche Scientifique [BE]

Funding text :

This work was supported by the European Union’s Horizon 2020 research and innovation program under Grant Agreement No. 964931 (TSAR) and by F.R.S.-FNRS Belgium under PDR Grant T.0107.20 (PROMOSPAN). H.Z. acknowledges the International Postdoctoral Exchange Fellowship (PC2020060) and the Research IPD-STEMA Program.C.H.C. acknowledges the AMIS Master Program and the EMMI. The authors acknowledge the use of the CECI supercomputer facilities funded by the F.R.S-FNRS (Grant No. 2.5020.1) and of the Tier-1 supercomputer of the FédérationWallonie-Bruxelles funded by the Walloon Region (Grant No. 1117545).

Available on ORBi :

since 08 December 2023

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See Supplemental Material at http://link.aps.org/supplemental/10.1103/PhysRevB.108.L140304 for the impact of different exchange-correlation functionals, structural relaxations with fixed lattice parameters, phonon dispersions by replacing the atomic masses, effects of modifying IFCs on phonon dispersions, and effects of modifying the anharmonic interactions.
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