Hydride Phases in Sm2Fe17-NH3 System

Фокин, В. Н.; Shulga, M. Yu.; Тарасов, Б. П.; Фокина, Э. Э.; Коробов, И. И.; Burlakova, A. G.; Shilkin, S. P.

doi:10.1007/1-4020-2669-2_58

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“…If the anionic subsystem is formed by the interplay of hydrogen and oxygen ions, these materials belong to a class of mixed‐anion systems called oxyhydrides . Research work on how oxygen and hydrogen anions are sharing the common chemical space in a hydride lattice has been started in the 1990s, when for the first time the bulk titanium and zirconium oxyhydrides Ti/ZrH x O y of the different compositions were synthesized and investigated . The central issue of how oxygen as an oxidant triggers a number of functional transformations in transition‐metal hydrides became a center of attention of several investigations (a short review can be found in ref.…”

Section: Introductionmentioning

confidence: 99%

Computational Prediction of Ferro‐ and Piezoelectricity in Lead‐Free Oxyhydrides Ln₂H₄O (Ln = Y, La)

Pishtshev

Strugovshchikov

2019

Advcd Theory and Sims

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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.

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Section: Introductionmentioning

confidence: 99%

Computational Prediction of Ferro‐ and Piezoelectricity in Lead‐Free Oxyhydrides Ln₂H₄O (Ln = Y, La)

Pishtshev

Strugovshchikov

2019

Advcd Theory and Sims

View full text Add to dashboard Cite

show abstract

Hydride Phases in Sm2Fe17-NH3 System

Cited by 1 publication

References 6 publications

Computational Prediction of Ferro‐ and Piezoelectricity in Lead‐Free Oxyhydrides Ln₂H₄O (Ln = Y, La)

Computational Prediction of Ferro‐ and Piezoelectricity in Lead‐Free Oxyhydrides Ln₂H₄O (Ln = Y, La)

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Hydride Phases in Sm2Fe17-NH3 System

Cited by 1 publication

References 6 publications

Computational Prediction of Ferro‐ and Piezoelectricity in Lead‐Free Oxyhydrides Ln2H4O (Ln = Y, La)

Computational Prediction of Ferro‐ and Piezoelectricity in Lead‐Free Oxyhydrides Ln2H4O (Ln = Y, La)

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Product

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Computational Prediction of Ferro‐ and Piezoelectricity in Lead‐Free Oxyhydrides Ln₂H₄O (Ln = Y, La)

Computational Prediction of Ferro‐ and Piezoelectricity in Lead‐Free Oxyhydrides Ln₂H₄O (Ln = Y, La)