Structural, elastic, electronic and vibrational properties of a series of sulfates from first principles calculations

Korabelnikov, D. V.; Zhuravlev, Yu. N.

doi:10.1016/j.jpcs.2018.03.037

Cited by 10 publications

(9 citation statements)

References 63 publications

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“…The increase in B 0 is directly related to an increase in the structure rigidity after the IPT that is common in layered materials. ,, It is worth mentioning that, with a B 0 value of around 34 GPa, SbPO 4 is the most compressible phosphate . Interestingly, the bulk modulus of SbPO 4 is almost half of that of barite-type compounds, such as PbSO 4 and BaSO 4 , − and is even smaller than the bulk modulus of the distorted barite-type structure of SnSO 4 and respective different layered phases . This is noteworthy because the strong LEP of Sn 2+ in SnSO 4 leads to layered structures with a 3-fold coordinated Sn at the distorted barite-type Pnma structure and (3 + 1)-fold coordinated Sn in the P 2 1 / a phase above 0.2 GPa .…”

Section: Resultsmentioning

confidence: 96%

Experimental and Theoretical Study of SbPO₄ under Compression

et al. 2019

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SbPO 4 is a complex monoclinic layered material characterized by a strong activity of the nonbonding lone electron pair (LEP) of Sb. The strong cation LEP leads to the formation of layers piled up along the a axis and linked by weak Sb− O electrostatic interactions. In fact, Sb has 4-fold coordination with O similarly to what occurs with the P−O coordination, despite the large difference in ionic radii and electronegativity between both elements. Here we report a joint experimental and theoretical study of the structural and vibrational properties of SbPO 4 at high pressure. We show that SbPO 4 is not only one of the most compressible phosphates but also one of the most compressible compounds of the ABO 4 family. Moreover, it has a considerable anisotropic compression behavior, with the largest compression occurring along a direction close to the axis and governed by the compression of the LEP and the weak interlayer Sb−O bonds. The strong compression along the a axis leads to a subtle modification of the monoclinic crystal structure above 3 GPa, leading from a 2D to a 3D material. Moreover, the onset of a reversible pressure-induced phase transition is observed above 9 GPa, which is completed above 20 GPa. We propose that the high-pressure phase is a triclinic distortion of the original monoclinic phase. The understanding of the compression mechanism of SbPO 4 can aid in understanding the importance of the ion intercalation and catalytic properties of this layered compound. 47 also drawn a great deal of attention as a photocatalyst under UV 48 light irradiation. 5,6 Moreover, since SbPO 4 belongs to a class of 49 phosphates with a very stable layered structure, where ions can 50 be intercalated between its layers, many research groups have 51 studied its ion-exchange characteristics 7 and respective

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Section: Resultsmentioning

confidence: 96%

Experimental and Theoretical Study of SbPO₄ under Compression

et al. 2019

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“…The relative intensities of the Raman peaks were calculated analytically using the extension scheme of the analytical calculation of IR intensity [ 89 ]. The proposed technique was previously used to study the ordinary properties of sulfates [ 90 ].…”

Section: Calculation Methodsmentioning

confidence: 99%

Comprehensive Density Functional Theory Studies of Vibrational Spectra of Carbonates

Zhuravlev

Atuchin

2020

Nanomaterials

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Within the framework of the density functional theory (DFT) and the hybrid functional B3LYP by means of the CRYSTAL17 program code, the wavenumbers and intensities of normal oscillations of MgCO3, CaCO3, ZnCO3, CdCO3 in the structure of calcite; CaMg(CO3)2, CdMg(CO3)2, CaMn(CO3)2, CaZn(CO3)2 in the structure of dolomite; BaMg(CO3)2 in the structure of the norsethite type; and CaCO3, SrCO3, BaCO3, and PbCO3 in the structure of aragonite were calculated. Infrared absorption and Raman spectra were compared with the known experimental data of synthetic and natural crystals. For lattice and intramolecular modes, linear dependences on the radius and mass of the metal cation are established. The obtained dependences have predictive power and can be used to study solid carbonate solutions. For trigonal and orthorhombic carbonates, the linear dependence of wavenumbers on the cation radius RM (or M–O distance) is established for the infrared in-plane bending mode: 786.2–65.88·RM and Raman in-plane stretching mode: 768.5–53.24·RM, with a correlation coefficient of 0.87.

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“…Hawthorne also reported the lattice parameters of anhydrite crystals through experiments [13]. In addition, Weck and Korabel'nikov analyzed the anhydrite crystal lattice constant theoretically [13,17]. Table 3 shows the comparison of the lattice parameters between the data used in this paper and previous data.…”

Section: Properties Of Unit Cell Under 0 Mpa Pressurementioning

confidence: 99%

“…Later, Zhao et al studied the elastic constant of CaCO 3 using first principles and obtained the shear modulus, bulk modulus, Poisson's ratio and other mechanical parameters of CaCO 3 crystal [16]. DV Korabel'nikov also studied the physical properties of anhydrite rock using first principles, such as its structure parameter, elastic constants and vibrational energy states [17]. However, the specific research conditions-such as the pressure-were not specified in the research paper, nor is the specific elastic constant.The static pressure of deep rock mass is about 120 MPa, and, in this paper, CASTEP software is mainly used to study mechanical properties such as the structural stability and elastic constants of anhydrite crystals at 0~120 MPa.…”

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Research on Mechanical Properties of High-Pressure Anhydrite Based on First Principles

Zeng

You

et al. 2020

Crystals

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This article focuses on the elucidation of a three-dimensional model of the structure of anhydrite crystal (CaSO4). The structure parameters of anhydrite crystal were obtained by means of first principles after structure optimization at 0~120 MPa. In comparison with previous experimental and theoretical calculation values, the results we obtained are strikingly similar to the previous data. The elastic constants and physical parameters of anhydrite crystal were also studied by the first-principles method. Based on this, we further studied the Young’s modulus and Poisson’s ratio of anhydrite crystal, the anisotropy factor, the speed of sound, the minimum thermal conductivity and the hardness of the material. It was shown that the bulk modulus and Poisson’s ratio of anhydrite crystal rose slowly with increasing pressure. The anisotropy characteristics of the Young’s modulus and shear modulus of anhydrite crystal were consistent under various pressure levels, while the difference in the anisotropy characteristics of the bulk modulus appeared. The acoustic velocities of anhydrite crystal tended to be stable with increasing pressure. The minimum thermal conductivity remained relatively unchanged with increasing pressure. However, the material hardness declined gradually with increasing pressure.

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Structural, elastic, electronic and vibrational properties of a series of sulfates from first principles calculations

Cited by 10 publications

References 63 publications

Experimental and Theoretical Study of SbPO₄ under Compression

Experimental and Theoretical Study of SbPO₄ under Compression

Comprehensive Density Functional Theory Studies of Vibrational Spectra of Carbonates

Research on Mechanical Properties of High-Pressure Anhydrite Based on First Principles

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Structural, elastic, electronic and vibrational properties of a series of sulfates from first principles calculations

Cited by 10 publications

References 63 publications

Experimental and Theoretical Study of SbPO4 under Compression

Experimental and Theoretical Study of SbPO4 under Compression

Comprehensive Density Functional Theory Studies of Vibrational Spectra of Carbonates

Research on Mechanical Properties of High-Pressure Anhydrite Based on First Principles

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Experimental and Theoretical Study of SbPO₄ under Compression

Experimental and Theoretical Study of SbPO₄ under Compression