Atomistic simulation of ferroelectric–ferroelastic gadolinium molybdate

Dudnikova, V. B.; Жариков, Е. В.

doi:10.1134/s1063783417050109

Cited by 10 publications

(6 citation statements)

References 38 publications

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“…Quantitative differences, like for the parameters of the lattice cell, become larger with an increase in x and achieve maximum for the NGM, which data is provided in Table 2. The small differences as compared with the data of [16], where NGM crystals were simulated, are connected with the impact of configuration or mutual arrangement of cations in the compound. For the isotropic approximation in the 6 × 3 × 2 supercell, errors are specified in Table 2 (in brackets) and in figures, that are resulted from the simulation of four different configurations that differ from each other by mutual arrangement of cations in the A-sublattice.…”

Section: Resultsmentioning

confidence: 94%

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CaMoO-=SUB=-4-=/SUB=--NaGd(MoO-=SUB=-4-=/SUB=-)-=SUB=-2-=/SUB=- Solid Solutions: simulation of properties and local structure by the method of interatomic potentials

Antonov

Zharikov

et al. 2022

Physics of the Solid State

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Simulation of CaMoO4-NaGd(MoO4)2 solid solutions by the method of interatomic potentials is carried out. It is shown that solid solutions exist in the entire range of compositions and are close to ideal. Dependences on the composition of the lattice parameters and volume of the unit cell, density, bulk modulus, enthalpy, vibrational entropy and heat capacity are obtained. Temperature dependences of heat capacity and vibrational entropy are constructed. Analysis of the local structure and its changes depending on the composition of the Ca1-xNax/2Gdx/2MoO4 solid solution showed that in solid solution the interatomic distances of Gd-O are on average 2.62% less, and Na-O is 3.15% greater than the distances of Ca-O. In general, this leads to an increase in the lattice parameters and volume of the unit cell during the formation of Ca1-xNax/2Gdx/2MoO4 solid solutions compared to CaMoO4. Keywords: simulation, molybdates, the solid solutions, local structure.

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Section: Resultsmentioning

confidence: 94%

“…Table 1 shows the parameters of the interatomic potentials used in this work. Their values were obtained by optimizing the structural and elastic properties for a number of compounds and were taken from [15,16].…”

Section: Simulation Techniquementioning

confidence: 99%

CaMoO-=SUB=-4-=/SUB=--NaGd(MoO-=SUB=-4-=/SUB=-)-=SUB=-2-=/SUB=- Solid Solutions: simulation of properties and local structure by the method of interatomic potentials

Antonov

Zharikov

et al. 2022

Physics of the Solid State

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“…Ferroelastic properties of β′-GMO have been widely studied in the past 30 , 41 , 45 , 46 giving a rather clear picture of the general mechanical response of the material, with an elastic modulus of ≈62.5 GPa 42 . Nanomechanical topographic maps have been performed on the sample annealed for 4 hours, in order to evaluate the mechanical response of the films.…”

Section: Resultsmentioning

confidence: 99%

“…The complex phase diagram it proses is due to its high oxygen content, a critical aspect of the rare-earth molybdates (Re 2 ((MoO 4 ) 3 )), which is worsen by the stability of several off stoichiometric phases. Nevertheless, the orthorhombic phase of GMO (β′-GMO), with lattice parameters a = 1.388 nm, b = 1.042 nm and c = 1.07 nm 42 , remains the most studied one. Nowadays, GMO has been extensively used as optical material in electronics 43 – 46 , however, due to the aforementioned concerns, scarce literature has aim to stabilize GMO in thin films and much less for β′-GMO 45 – 48 .…”

Section: Introductionmentioning

confidence: 99%

Second Harmonic Generation Response in Thermally reconstructed Multiferroic β′- Gd2(MoO4)3 Thin Films

Coy

Graczyk

Yate

et al. 2017

Sci Rep

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Gd2(MoO4)3 (GMO) is a well-studied multiferroic material that exhibits full ferroelectric and ferroelastic behavior at room temperature. However, its difficult stabilization in thin films has prevented the study and exploitation of its multiferroic properties in different architectures. Here, we report on the study of GMO thin films deposited on Si(001) substrates by Pulsed Laser Deposition (PLD). The physicochemical properties of the films are discussed and studied. Results obtained by X-ray diffraction, X-ray photoelectron spectroscopy, high resolution transmission microscopy and second harmonic generation show that the orthorhombic (β′-GMO) multiferroic phase can be stabilized and homogenized by post deposition thermal reconstruction. Finally, the reconstruction process takes place via a complex surface mechanism with a clear leaf-like behavior.

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“…However, it is seen from the formula (2a) that increase of x value results also in the simultaneous increment of the (Na + Gd) vacancies concentration. Meanwhile, according to the results of atomistic modeling, [31] the "size" of (Na + Gd) vacancy is larger than the average (Na + Gd) "ionic" radius in NGM crystals. Thus, increase of (Na + Gd) vacancies content should enlarge in some extent the unit cell parameters of the crystal.…”

Section: Molar Weights Of Crystalsmentioning

confidence: 99%

Growth and the Actual Compositions of Cation‐Deficient Sodium‐Gadolinium Molybdate Single Crystals

Zharikov

Субботин

Titov

et al. 2020

Crystal Research and Technology

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The concentration series of sodium‐gadolinium molybdate (NGM) crystals have been grown by Czochralski technique from stoichiometric Na0,5Gd0,5MoO4 melt, and from seven different nonstoichiometric melts in various atmospheres. The actual cation compositions of the crystals are measured by microprobe analysis. The location of the congruently melting composition is found for this compound, and the homogeneity field is evaluated. The unit cell parameters of the crystals have been calculated from X‐ray diffraction (XRD) analysis results. Hydrostatic densities of the crystals are measured. Based on these results, the actual molar weights of the samples are calculated that allows more precise determination of the crystals compositions. The studied crystals are shown to contain substantial sodium deficiency and excess of gadolinium compared to stoichiometry. The amount of cation vacancies occurs in both sublattices along with increase of Gd2O3/Na2O molar ratio in the crystals.

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Atomistic simulation of ferroelectric–ferroelastic gadolinium molybdate

Cited by 10 publications

References 38 publications

CaMoO-=SUB=-4-=/SUB=--NaGd(MoO-=SUB=-4-=/SUB=-)-=SUB=-2-=/SUB=- Solid Solutions: simulation of properties and local structure by the method of interatomic potentials

CaMoO-=SUB=-4-=/SUB=--NaGd(MoO-=SUB=-4-=/SUB=-)-=SUB=-2-=/SUB=- Solid Solutions: simulation of properties and local structure by the method of interatomic potentials

Second Harmonic Generation Response in Thermally reconstructed Multiferroic β′- Gd2(MoO4)3 Thin Films

Growth and the Actual Compositions of Cation‐Deficient Sodium‐Gadolinium Molybdate Single Crystals

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