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NbSbO4 Kristalinin Yapısal, Elastik ve Piezoelektrik Özelliklerinin İncelenmesi

Year 2023, Volume: 28 Issue: 2, 370 - 382, 31.08.2023

Mehmet Erzen

https://doi.org/10.53433/yyufbed.1146717

Abstract

NbSbO4 kristalinin yapısal, elastik ve piezoelektrik özellikleri, yoğunluk fonksiyonel teorisine dayalı olarak hesaplandı. Bu özellikler için hesaplamalar hem genelleştirilmiş gradyent hem de yerel yoğunluk yaklaşımı altında ABINIT paket programı kullanılarak yapılmıştır. NbSbO4 kristali için elastik sertlik tensörü ve elastik uyum tensörü, temel durumda hesaplanmıştır. Elastik sertlik ve elastik uyum tensörü kullanılarak NbSbO4 kristali için Voigt Bulk Modülü, Reuss Bulk Modülü, Hill Bulk Modülü, Voigt Shear Modülü, Reuss Shear Modülü, Hill Shear Modülü, Young Modülü, Poisson Oranı, Esneklik Katsayısı, Debye sıcaklığı, boyuna ses dalgası hızı, enine ses dalgası hızı ve ortalama ses hızı hesaplanmıştır. Daha sonra NbSbO4 kristalinin temel durumda piezoelektrik tensörü hesaplandı. Buna bağlı olarak, MTEX yazılımı kullanılarak piezoelektrik tensörünün 2 boyutta boyuna yüzeyleri ve 3 boyutta temsil yüzeyleri elde edilmiştir. Hem genelleştirilmiş gradyent yaklaşımı hem de yerel yoğunluk yaklaşımları ile elde edilen özellikler karşılaştırılmıştır. Yapılan hesaplamalar sonucunda malzemenin her iki yaklaşım için de esnek ve şekillendirilebilir bir malzeme olduğu anlaşılmıştır.

Keywords

Abinit DFT Elastik özellikler MTEX NbSbO4 piezoelektrik özellikler

References

  • Ayyub, P., Multani, M. S., Palkar, V. R., & Vijayaraghavan, R. (1986). Vibrational spectroscopic study of ferroelectric SbNbO4, antiferroelectric BiNbO4, and their solid solutions. Physical Review B, 34(11), 8137. doi:10.1103/PhysRevB.34.8137
  • Bachmann, F., Hielscher, R., & Schaeben, H. (2010). Texture analysis with MTEX–free and open-source software toolbox. Solid State Phenomena, 160, 63-68. doi:10.4028/www.scientific.net/SSP.160.63
  • Bouty, E. (1883). Ueber die aktino-und piezo-elektrischen Eigenschaften des Bergkrystalles und ihre Beziehung zu den thermo-elektrischen (Sur les propriétés actino et piézo-électriques du quartz et leur relation avec ses propriétés pyro-électriques); Abh. der Sächs. Gesellschaft der Wissenschaften, t. XX, p. 459; 1881. Journal of Physics: Theories and Applications, 2(1), 89-93. doi:10.1051/jphystap:01883002008901
  • Chattopadhyay, S., Ayyub, P., Multani, M., & Pinto, R. (1998). Synthesis of oriented thin films of ferroelectric SbNbO4 on Si by pulsed laser ablation. Journal of Applied Physics, 83(7), 3911-3913. doi:10.1063/1.366625
  • Curie, J., & Curie, P. (1880). Développement par compression de l'électricité polaire dans les cristaux hémièdres à faces inclinées. Bulletin de Minéralogie, 3(4), 90-93. doi:10.3406/bulmi.1880
  • De Jong, M., Chen, W., Geerlings, H., Asta, M., & Persson, K. A. (2015). A database to enable discovery and design of piezoelectric materials. Scientific Data, 2(1), 1-13. doi:10.1038/sdata.2015.53
  • Dineva, P., Gross, D., Müller, R., & Rangelov, T. (2014). Piezoelectric materials. In Dynamic Fracture of Piezoelectric Materials (pp. 7-32). Springer, Cham. doi:10.1007/978-3-319-03961-9_2
  • Dulian, P., Piz, M., Filipek, E., & Wieczorek-Ciurowa, K. (2014). Comparative study of phases forming in niobium-antimony oxides system upon high temperature treatment and high-energy ball milling. Acta Physica Polonica A, 126(4), 938-942. doi:10.12693/APhysPolA.126.938
  • El-Fadl, A. A., Mohamad, G. A., & Yamazaki, T. (2003). Variation of the absorption spectra and optical energy gap with γ-ray irradiation and heat treatment in SbNbO4 films deposited on MgO and quartz substrates. Materials Chemistry and Physics, 80(1), 239-249. doi:10.1016/S0254-0584(02)00464-9
  • Fuchs, M., & Scheffler, M. (1999). Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory. Computer Physics Communications, 119(1), 67-98. doi:10.1016/S0010-4655(98)00201-X
  • Fukunaga, O., & Yamaoka, S. (1979). Phase transformations in ABO4 type compounds under high pressure. Physics and Chemistry of Minerals, 5(2), 167-177. doi:10.1007/BF00307551
  • Gonze, X., Beuken, J. M., Caracas, R., Detraux, F., Fuchs, M., Rignanese, G. M., … & Allan, D. C. (2002). First-principles computation of material properties: the ABINIT software project. Computational Materials Science, 25(3), 478-492. doi:10.1016/S0927-0256(02)00325-7
  • Jain, A., Ong, S. P., Hautier, G., Chen, W., Richards, W. D., Dacek, S., … & Persson, K. A. (2013). Commentary: The Materials Project: A materials genome approach to accelerating materials innovation. APL Materials, 1(1), 011002. doi:10.1063/1.4812323
  • Kim, S. H., Park, S., Lee, C. W., Han, B. S., Seo, S. W., Kim, J. S., Cho, I. S., & Hong, K. S. (2012). Photophysical and photocatalytic water splitting performance of stibiotantalite type-structure compounds, SbMO4 (M= Nb, Ta). International Journal of Hydrogen Energy, 37(22), 16895-16902. doi:10.1016/j.ijhydene.2012.08.123
  • Knauth, P., & Schwitzgebel, G. (1988). Calorimetric investigations on the SbNbO4-SbSbO4 system. Journal of Thermal Analysis, 33(3), 619-623. doi:10.1007/BF02138564
  • Knauth, P., & Schwitzgebel, G. (1990). Thermodynamic properties of antimony (III) niobate (V). The Journal of Chemical Thermodynamics, 22(5), 481-485. doi:10.1016/0021-9614(90)90140-L
  • Kohn, W., & Sham, L. J. (1965). Self-consistent equations including exchange and correlation effects. Physical Review, 140(4A), A1133. doi:10.1103/PhysRev.140.A1133
  • Köster, W., & Franz, H. (1961). Poisson's ratio for metals and alloys. Metallurgical Reviews, 6(1), 1-56. doi:10.1179/mtlr.1961.6.1.1
  • Mainprice, D., Bachmann, F., Hielscher, R., Schaeben, H., & Lloyd, G. E. (2015). Calculating anisotropic piezoelectric properties from texture data using the MTEX open-source package. Geological Society, London, Special Publications, 409(1), 223-249. https://doi.org/10.1144/SP409.2
  • Mohamed, G. A., Yamazaki, T., Nakatani, N., Yuhara, J., & Morita, K. (1998). Growth and optical properties of SbNbO4 films. Ferroelectrics, 218(1), 199-208. doi:10.1080/00150199808227147
  • Mohamad, G. A., El-Fadl, A. A., & Yamazaki, T. (2001). Effect of gamma irradiation and heat treatment on the optical properties of SbNbO4 ferroelectric thin films. Radiation Effects and Defects in Solids, 154(2), 165-178. doi:10.1080/10420150108214050
  • The MathWorks Inc. (2020). MATLAB version: 9.9.0.1 (R2020b), Natick, Massachusetts: The MathWorks Inc. https://www.mathworks.com
  • Momma, K., & Izumi, F. (2011). VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data. Journal of Applied Crystallography, 44(6), 1272-1276. doi:10.1107/S0021889811038970
  • Monkhorst, H. J., & Pack, J. D. (1976). Special points for Brillouin-zone integrations. Physical Review B, 13(12), 5188. doi:10.1103/PhysRevB.13.5188
  • Müller, O., & Roy, R. (1973). Phase transitions among the ABX4 compounds. Zeitschrift für Kristallographie-Crystalline Materials, 138(1-6), 237-253. doi:10.1524/zkri.1973.138.jg.237
  • Newnham, R. E. (2005). Properties of Materials: Anisotropy, Symmetry, Structure. Oxford University Press.
  • Nye, J. F. (1985). Physical Properties of Crystals: Their Representation by Tensors and Matrices. Oxford University Press.
  • Popolitov, V. I., Ivanova, L. A., Stephanovitch, S. Y., Chetchkin, V. V., Lobachev, A. N., & Venevtsev, Y. N. (1974). Ferroelectrics abo4: Synthesis of single crystals and ceramics; dielectric and nonlinear optical properties. Ferroelectrics, 8(1), 519-520. doi:10.1080/00150197408234145
  • Popolitov, V. I., Lobachev, A. N., & Peskin, V. F. (1982). Antiferroelectrics, ferroelectrics and pyroelectrics of a stibiotantalite structure. Ferroelectrics, 40(1), 9-16. doi:10.1080/00150198208210591
  • Pugh, S. F. (1954). XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals. The London, Edinburgh, and Dublin Philosophical Magazine and Journal of Science, 45(367), 823-843. doi:10.1080/14786440808520496
  • Qu, X. X., & Lévy, F. (1995). Textured ferroelectric SbNbO4 thin films deposited by ion-beam sputtering. Ferroelectrics Letters Section, 20(3-4), 83-88. doi:10.1080/07315179508204287
  • Rannev, N. V., Shchedrin, B. M., & Venevtsev, Y. N. (1976). Crystal structure of ferrielectric stibiumniobite SbNbO4. Ferroelectrics, 13(1), 523-525. doi:10.1080/00150197608236657
  • Saritha, D. (2018). Electrochemical reaction of lithium with SbNbO4-ReO3 structure type phase. Materials Today: Proceedings, 5(9), 17579-17584. doi:10.1016/j.matpr.2018.06.075
  • Shaldin, Y. V. (2002). Spontaneous polarization of Fe-doped SbNbO4 crystals. Crystallography Reports, 47(3), 484-488. doi:10.1134/1.1481939
  • Troullier, N., & Martins, J. L. (1991). Efficient pseudopotentials for plane-wave calculations. Physical Review B, 43(3), 1993. doi:10.1103/PhysRevB.43.1993

Investigation of Structural, Elastic, and Piezoelectric Properties of NbSbO4 Crystal

Year 2023, Volume: 28 Issue: 2, 370 - 382, 31.08.2023

Mehmet Erzen

https://doi.org/10.53433/yyufbed.1146717

Abstract

The structural, elastic, and piezoelectric properties of the NbSbO4 crystal were calculated based on the density functional theory. These properties were calculated using the ABINIT package program under both the generalized gradient approximation and the local density approximation. The elastic stiffness tensor and the elastic compliance tensor for the NbSbO4 crystal were calculated in the ground state. Voigt Bulk Modulus, Reuss Bulk Modulus, Hill Bulk Modulus, Voigt Shear Modulus, Reuss Shear Modulus, Hill Shear Modulus, Young Modulus, Poisson Ratio, Flexibility Coefficient, Debye temperature, Longitudinal sound wave velocity for NbSbO4 crystal using elastic stiffness and elastic compliance tensor, Transverse sound wave velocity and Average speed of sound were calculated. Then, the ground state piezoelectric tensor of the NbSbO4 crystal was calculated. Accordingly, 2D longitudinal surfaces and 3D representation surfaces of the piezoelectric tensor were obtained using MTEX software. The properties obtained with both the generalized gradient approximation and the local density approximation are compared. As a result of the calculations, it was understood that the material was a flexible and formable material in both approximations.

Keywords

Abinit DFT Elastic properties MTEX NbSbO4 piezoelectric properties

References

  • Ayyub, P., Multani, M. S., Palkar, V. R., & Vijayaraghavan, R. (1986). Vibrational spectroscopic study of ferroelectric SbNbO4, antiferroelectric BiNbO4, and their solid solutions. Physical Review B, 34(11), 8137. doi:10.1103/PhysRevB.34.8137
  • Bachmann, F., Hielscher, R., & Schaeben, H. (2010). Texture analysis with MTEX–free and open-source software toolbox. Solid State Phenomena, 160, 63-68. doi:10.4028/www.scientific.net/SSP.160.63
  • Bouty, E. (1883). Ueber die aktino-und piezo-elektrischen Eigenschaften des Bergkrystalles und ihre Beziehung zu den thermo-elektrischen (Sur les propriétés actino et piézo-électriques du quartz et leur relation avec ses propriétés pyro-électriques); Abh. der Sächs. Gesellschaft der Wissenschaften, t. XX, p. 459; 1881. Journal of Physics: Theories and Applications, 2(1), 89-93. doi:10.1051/jphystap:01883002008901
  • Chattopadhyay, S., Ayyub, P., Multani, M., & Pinto, R. (1998). Synthesis of oriented thin films of ferroelectric SbNbO4 on Si by pulsed laser ablation. Journal of Applied Physics, 83(7), 3911-3913. doi:10.1063/1.366625
  • Curie, J., & Curie, P. (1880). Développement par compression de l'électricité polaire dans les cristaux hémièdres à faces inclinées. Bulletin de Minéralogie, 3(4), 90-93. doi:10.3406/bulmi.1880
  • De Jong, M., Chen, W., Geerlings, H., Asta, M., & Persson, K. A. (2015). A database to enable discovery and design of piezoelectric materials. Scientific Data, 2(1), 1-13. doi:10.1038/sdata.2015.53
  • Dineva, P., Gross, D., Müller, R., & Rangelov, T. (2014). Piezoelectric materials. In Dynamic Fracture of Piezoelectric Materials (pp. 7-32). Springer, Cham. doi:10.1007/978-3-319-03961-9_2
  • Dulian, P., Piz, M., Filipek, E., & Wieczorek-Ciurowa, K. (2014). Comparative study of phases forming in niobium-antimony oxides system upon high temperature treatment and high-energy ball milling. Acta Physica Polonica A, 126(4), 938-942. doi:10.12693/APhysPolA.126.938
  • El-Fadl, A. A., Mohamad, G. A., & Yamazaki, T. (2003). Variation of the absorption spectra and optical energy gap with γ-ray irradiation and heat treatment in SbNbO4 films deposited on MgO and quartz substrates. Materials Chemistry and Physics, 80(1), 239-249. doi:10.1016/S0254-0584(02)00464-9
  • Fuchs, M., & Scheffler, M. (1999). Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory. Computer Physics Communications, 119(1), 67-98. doi:10.1016/S0010-4655(98)00201-X
  • Fukunaga, O., & Yamaoka, S. (1979). Phase transformations in ABO4 type compounds under high pressure. Physics and Chemistry of Minerals, 5(2), 167-177. doi:10.1007/BF00307551
  • Gonze, X., Beuken, J. M., Caracas, R., Detraux, F., Fuchs, M., Rignanese, G. M., … & Allan, D. C. (2002). First-principles computation of material properties: the ABINIT software project. Computational Materials Science, 25(3), 478-492. doi:10.1016/S0927-0256(02)00325-7
  • Jain, A., Ong, S. P., Hautier, G., Chen, W., Richards, W. D., Dacek, S., … & Persson, K. A. (2013). Commentary: The Materials Project: A materials genome approach to accelerating materials innovation. APL Materials, 1(1), 011002. doi:10.1063/1.4812323
  • Kim, S. H., Park, S., Lee, C. W., Han, B. S., Seo, S. W., Kim, J. S., Cho, I. S., & Hong, K. S. (2012). Photophysical and photocatalytic water splitting performance of stibiotantalite type-structure compounds, SbMO4 (M= Nb, Ta). International Journal of Hydrogen Energy, 37(22), 16895-16902. doi:10.1016/j.ijhydene.2012.08.123
  • Knauth, P., & Schwitzgebel, G. (1988). Calorimetric investigations on the SbNbO4-SbSbO4 system. Journal of Thermal Analysis, 33(3), 619-623. doi:10.1007/BF02138564
  • Knauth, P., & Schwitzgebel, G. (1990). Thermodynamic properties of antimony (III) niobate (V). The Journal of Chemical Thermodynamics, 22(5), 481-485. doi:10.1016/0021-9614(90)90140-L
  • Kohn, W., & Sham, L. J. (1965). Self-consistent equations including exchange and correlation effects. Physical Review, 140(4A), A1133. doi:10.1103/PhysRev.140.A1133
  • Köster, W., & Franz, H. (1961). Poisson's ratio for metals and alloys. Metallurgical Reviews, 6(1), 1-56. doi:10.1179/mtlr.1961.6.1.1
  • Mainprice, D., Bachmann, F., Hielscher, R., Schaeben, H., & Lloyd, G. E. (2015). Calculating anisotropic piezoelectric properties from texture data using the MTEX open-source package. Geological Society, London, Special Publications, 409(1), 223-249. https://doi.org/10.1144/SP409.2
  • Mohamed, G. A., Yamazaki, T., Nakatani, N., Yuhara, J., & Morita, K. (1998). Growth and optical properties of SbNbO4 films. Ferroelectrics, 218(1), 199-208. doi:10.1080/00150199808227147
  • Mohamad, G. A., El-Fadl, A. A., & Yamazaki, T. (2001). Effect of gamma irradiation and heat treatment on the optical properties of SbNbO4 ferroelectric thin films. Radiation Effects and Defects in Solids, 154(2), 165-178. doi:10.1080/10420150108214050
  • The MathWorks Inc. (2020). MATLAB version: 9.9.0.1 (R2020b), Natick, Massachusetts: The MathWorks Inc. https://www.mathworks.com
  • Momma, K., & Izumi, F. (2011). VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data. Journal of Applied Crystallography, 44(6), 1272-1276. doi:10.1107/S0021889811038970
  • Monkhorst, H. J., & Pack, J. D. (1976). Special points for Brillouin-zone integrations. Physical Review B, 13(12), 5188. doi:10.1103/PhysRevB.13.5188
  • Müller, O., & Roy, R. (1973). Phase transitions among the ABX4 compounds. Zeitschrift für Kristallographie-Crystalline Materials, 138(1-6), 237-253. doi:10.1524/zkri.1973.138.jg.237
  • Newnham, R. E. (2005). Properties of Materials: Anisotropy, Symmetry, Structure. Oxford University Press.
  • Nye, J. F. (1985). Physical Properties of Crystals: Their Representation by Tensors and Matrices. Oxford University Press.
  • Popolitov, V. I., Ivanova, L. A., Stephanovitch, S. Y., Chetchkin, V. V., Lobachev, A. N., & Venevtsev, Y. N. (1974). Ferroelectrics abo4: Synthesis of single crystals and ceramics; dielectric and nonlinear optical properties. Ferroelectrics, 8(1), 519-520. doi:10.1080/00150197408234145
  • Popolitov, V. I., Lobachev, A. N., & Peskin, V. F. (1982). Antiferroelectrics, ferroelectrics and pyroelectrics of a stibiotantalite structure. Ferroelectrics, 40(1), 9-16. doi:10.1080/00150198208210591
  • Pugh, S. F. (1954). XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals. The London, Edinburgh, and Dublin Philosophical Magazine and Journal of Science, 45(367), 823-843. doi:10.1080/14786440808520496
  • Qu, X. X., & Lévy, F. (1995). Textured ferroelectric SbNbO4 thin films deposited by ion-beam sputtering. Ferroelectrics Letters Section, 20(3-4), 83-88. doi:10.1080/07315179508204287
  • Rannev, N. V., Shchedrin, B. M., & Venevtsev, Y. N. (1976). Crystal structure of ferrielectric stibiumniobite SbNbO4. Ferroelectrics, 13(1), 523-525. doi:10.1080/00150197608236657
  • Saritha, D. (2018). Electrochemical reaction of lithium with SbNbO4-ReO3 structure type phase. Materials Today: Proceedings, 5(9), 17579-17584. doi:10.1016/j.matpr.2018.06.075
  • Shaldin, Y. V. (2002). Spontaneous polarization of Fe-doped SbNbO4 crystals. Crystallography Reports, 47(3), 484-488. doi:10.1134/1.1481939
  • Troullier, N., & Martins, J. L. (1991). Efficient pseudopotentials for plane-wave calculations. Physical Review B, 43(3), 1993. doi:10.1103/PhysRevB.43.1993
There are 35 citations in total.

Details

Primary Language English
Subjects Condensed Matter Modelling and Density Functional Theory
Journal Section Natural Sciences and Mathematics / Fen Bilimleri ve Matematik
Authors

Mehmet Erzen 0000-0002-7716-8608

Publication Date August 31, 2023
Submission Date July 21, 2022
Published in Issue Year 2023 Volume: 28 Issue: 2

Cite

APA Erzen, M. (2023). Investigation of Structural, Elastic, and Piezoelectric Properties of NbSbO4 Crystal. Yüzüncü Yıl Üniversitesi Fen Bilimleri Enstitüsü Dergisi, 28(2), 370-382. https://doi.org/10.53433/yyufbed.1146717
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