Ab Initio calculation of elastic and electromechanical constants of langasite family crystals

Dudka, A. P.

doi:10.1134/s106377451106006x

Cited by 6 publications

(1 citation statement)

References 18 publications

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“…Interestingly, the atoms in 3 e and 3 f sites prove to be mobile without regard to cation sites in which the replacement takes place. Such a movement of ions with a formation of electrical dipoles is the structural basis of piezoelectric properties in crystals of the langasite family. , However, the ions in 2 d sites become also to be mobile with decreasing temperature, though the crystals can be both with magnetic ions and without them. , …”

Section: Resultsmentioning

confidence: 99%

Growth and X-ray Diffraction Study and Specific Features of Thermal Expansion of Ba₃NbFe₃Si₂O₁₄ Single Crystal from the Langasite Family

Dudka

Balbashov

Lyubutin

2016

Crystal Growth & Design

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Ba3NbFe3Si2O14 single crystals of promising multiferroic properties from the langasite family have been grown by floating zone melting. The accurate high-resolution X-ray diffraction studies of this crystal were performed on a diffractometer with a two-dimensional CCD detector at 293 and 90.5 K. To compensate systematic measurement errors, two data sets were obtained independently for different sample orientations at each temperature. The structure refinement was performed based on averaged data sets with the following results: space group P321, Z = 1; a = 8.52421(8), c = 5.23372(5) Å at 293 K; and a = 8.5211(2), c = 5.2243(7) Å, at 90.5 K. The R factors of the model structure refinement were found to be R/wR = 1.15/1.29% for 4396 independent reflections at 293 K, and R/wR = 1.13/1.35% for 4203 reflections at 90.5 K. A displacement of magnetic ion Fe3+ in the 3f site was found with reducing temperature. It was also established from comparison of the structures of Ba3NbFe3Si2O14 and Ba3TaFe3Si2O14 that the mobility of the cation in the 3f sites changes with an isomorphic substitution of Nb cations by Ta in the octahedral sites. This can change the characteristics of the structure and magnetic helix responsible for multiferroic properties of the iron-containing langasites. An anomaly in thermal expansion is found in the Ba3NbFe3Si2O14 crystal. When the temperature is reduced, the compression ratio along the c axis is about two times larger than that along the a axis, which is not typical of other langasite-family crystals.

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Section: Resultsmentioning

confidence: 99%

Growth and X-ray Diffraction Study and Specific Features of Thermal Expansion of Ba₃NbFe₃Si₂O₁₄ Single Crystal from the Langasite Family

Dudka

Balbashov

Lyubutin

2016

Crystal Growth & Design

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Accurate crystal-structure refinement of Ca3Ga2Ge4O14 at 295 and 100 K and analysis of the disorder in the atomic positions

Dudka

Mill

2013

Crystallogr. Rep.

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Accurate Refinement of the Crystal Structure of Ba3TaGa3Si2O14 from Langasite Family and Analysis of Structural Transformations Due to Isomorphous Cation Substitutions

Dudka

2018

Crystallogr. Rep.

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Ab Initio calculation of elastic and electromechanical constants of langasite family crystals

Abstract: are calculated within the density functional perturbation theory.

Cited by 6 publications

References 18 publications

Growth and X-ray Diffraction Study and Specific Features of Thermal Expansion of Ba₃NbFe₃Si₂O₁₄ Single Crystal from the Langasite Family

Growth and X-ray Diffraction Study and Specific Features of Thermal Expansion of Ba₃NbFe₃Si₂O₁₄ Single Crystal from the Langasite Family

Accurate crystal-structure refinement of Ca3Ga2Ge4O14 at 295 and 100 K and analysis of the disorder in the atomic positions

Accurate Refinement of the Crystal Structure of Ba3TaGa3Si2O14 from Langasite Family and Analysis of Structural Transformations Due to Isomorphous Cation Substitutions

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Ab Initio calculation of elastic and electromechanical constants of langasite family crystals

Abstract: are calculated within the density functional perturbation theory.

Cited by 6 publications

References 18 publications

Growth and X-ray Diffraction Study and Specific Features of Thermal Expansion of Ba3NbFe3Si2O14 Single Crystal from the Langasite Family

Growth and X-ray Diffraction Study and Specific Features of Thermal Expansion of Ba3NbFe3Si2O14 Single Crystal from the Langasite Family

Accurate crystal-structure refinement of Ca3Ga2Ge4O14 at 295 and 100 K and analysis of the disorder in the atomic positions

Accurate Refinement of the Crystal Structure of Ba3TaGa3Si2O14 from Langasite Family and Analysis of Structural Transformations Due to Isomorphous Cation Substitutions

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Growth and X-ray Diffraction Study and Specific Features of Thermal Expansion of Ba₃NbFe₃Si₂O₁₄ Single Crystal from the Langasite Family

Growth and X-ray Diffraction Study and Specific Features of Thermal Expansion of Ba₃NbFe₃Si₂O₁₄ Single Crystal from the Langasite Family