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Computational Prediction of Ferro‐ and Piezoelectricity in Lead‐Free Oxyhydrides Ln 2 H 4 O (Ln = Y, La)
Author(s) -
Pishtshev Aleksandr,
Strugovshchikov Evgenii
Publication year - 2019
Publication title -
advanced theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.068
H-Index - 17
ISSN - 2513-0390
DOI - 10.1002/adts.201900144
Subject(s) - piezoelectricity , orthorhombic crystal system , ferroelectricity , materials science , monoclinic crystal system , solid solution , crystal structure , condensed matter physics , mineralogy , crystallography , physics , chemistry , dielectric , optoelectronics , metallurgy , composite material
One of the most significant aspects of crystal chemistry of multianionic oxyhydrides is the possibility of flexible regulation of the composition–structure–function relationships. In the context of competitive configurations of different anions in the crystal lattice, this may afford formation of a number of stable stoichiometric phases without inversion symmetry. In the present work, it is shown that semiconducting layered oxyhydrides with the composition Ln 2 H 4 O (Ln = Y, La) have an attractive potential for the design of novel lead‐free ferro‐ and piezoelectric systems. By means of density functional theory‐based computational simulations it is predicted that polar monoclinic and orthorhombic phases of the bulk Ln 2 H 4 O may exhibit exceptional ferro‐ and piezoelectric properties as well as electromechanical coupling characteristics that are especially suitable for the piezoelectric devices working in a shear mode. It is shown that quantitative estimates of ferro‐ and piezoelectric characteristics are well matching with the specification data of advanced ferroelectric solid solutions. Thus, our prediction of lead‐free piezoelectric systems forms a solid and technologically reliable basis for the development of effective and nonhazardous materials.