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First-principles study of paraelectric and ferroelectric CsH2PO4 including dispersion forces: Stability and related vibrational, dielectric, and elastic properties

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Van Troeye, Benoît [UCL] van Setten, Michiel [UCL] Giantomassi, Matteo [UCL] Torrent, Marc [CEA, DAM, DIF, Arpajon, France] Rignanese, Gian-Marco [UCL] Gonze, Xavier [UCL]

Using density functional theory (DFT) and density functional perturbation theory (DFPT), we investigate the stability and response functions of CsH2PO4, a ferroelectric material at low temperature. This material cannot be described properly by the usual (semi)local approximations within DFT. The long-range e−-e− correlation needs to be properly taken into account, using, for instance, Grimme’s DFT-D methods, as investigated in this work. We find that DFT-D3(BJ) performs the best for the members of the dihydrogenated alkali phosphate family (KH2PO4, RbH2PO4, CsH2PO4), leading to experimental lattice parameters reproduced with an average deviation of 0.5%. With these DFT-D methods, the structural, dielectric, vibrational, and mechanical properties of CsH2PO4 are globally in excellent agreement with the available experiments (<2% MAPE for Raman-active phonons). Our study suggests the possible existence of a new low-temperature phase of CsH2PO4, not yet reported experimentally. Finally, we report the implementation of DFT-D contributions to elastic constants within DFPT.

Document type Article de périodique (Journal article) – Article de recherche
Access type Accès restreint
Publication date 2017
Language Anglais
Journal information "Physical review. B, Condensed matter and materials physics" - Vol. 95, no.2, p. 024112 (1 January 2017)
Peer reviewed yes
Publisher American institute of physics
issn 1098-0121
e-issn 1550-235X
Publication status Publié
Affiliation UCL - SST/IMCN/NAPS - Nanoscopic Physics
Links
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Bibliographic reference Van Troeye, Benoît ; van Setten, Michiel ; Giantomassi, Matteo ; Torrent, Marc ; Rignanese, Gian-Marco ; et. al. First-principles study of paraelectric and ferroelectric CsH2PO4 including dispersion forces: Stability and related vibrational, dielectric, and elastic properties. In: Physical review. B, Condensed matter and materials physics, Vol. 95, no.2, p. 024112 (1 January 2017)
Permanent URL http://hdl.handle.net/2078.1/181859