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Electrical and structural properties of pure and dysprosium doped $Na_{0.5}Bi_{0.5}TiO_{3}$ system: DFT and Monte Carlo simulation
Materials Science · Submitted 9 Mar 2020
abstract compiled · 2026-09-23 · no language-model review
The authors' main claim Our proposed model was seen to approach the values of experimental studies.
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The chemical ordering, electrical, optical, and magnetic properties of $Na_{0.5}Bi_{0.5}TiO_{3}$ (NBT) and 25$\%$ dysprosium doped NBT (DyNBT) were investigated in the framework of first-principles calculations using the full potential linearized augmented plane wave (FP-LAPW) method based on spin-polarized density functional theory implemented in the WIEN2k code. We demonstrated that NBT structure is stable in the 001 A-site configuration, while DyNBT presents an A-site disorder perceived by the minimal energy difference between the different A-site configurations. A significant magnetic moment of $5{\mu}B$ emerges in DyNBT system, while NBT is known to be non-magnetic. Dysprosium in NBT matrix seems to form an ionic bonding with oxygen atoms whereas Bi-O forms covalent bonding which is responsible for the decrease of the polarization value from 42.3 ${\mu}C/cm^{2}$ for NBT to 22.08 ${\mu}C/cm^{2}$ for the doped compound. In the second part, the transition temperature and the hysteresis loops of $Na_{0.5}(Bi_{1-x}Dy_{x})_{0.5}TiO_{3}$ system x = 0 - $25\%$ were investigated using the Monte Carlo simulation. We observed a decrease in the transition temperature as a function of dysprosium introduction. We pointed out from the hysteresis loops, an apparent decrease of the coercive field together with the remanent polarization as a function of doping and also as a function of temperature. Our proposed model was seen to approach the values of experimental studies.
background contribution method result interpretation main claim
| # | sentence | role | the authors' own work | states the main conclusion | strength |
|---|---|---|---|---|---|
| s0 | The chemical ordering, electrical, optical, and magnetic properties of $Na_{0.5}Bi_{0.5}TiO_{3}$ (NBT) and 25$\%$ dysprosium doped NBT (DyNBT) were investigated in the framework of first-principles calculations using the full potential linearized augmented plane wave (FP-LAPW) method based on spin-polarized density functional theory implemented in the WIEN2k code. | method 0.64 | 0.92 | 0.04 | asserted 0.98 |
| s1 | We demonstrated that NBT structure is stable in the 001 A-site configuration, while DyNBT presents an A-site disorder perceived by the minimal energy difference between the different A-site configurations. | result 1.00 | 0.95 | 0.13 | asserted 1.00 |
| s2 | A significant magnetic moment of $5{\mu}B$ emerges in DyNBT system, while NBT is known to be non-magnetic. | result 1.00 | 0.86 | 0.20 | asserted 1.00 |
| s3 | Dysprosium in NBT matrix seems to form an ionic bonding with oxygen atoms whereas Bi-O forms covalent bonding which is responsible for the decrease of the polarization value from 42.3 ${\mu}C/cm^{2}$ for NBT to 22.08 ${\mu}C/cm^{2}$ for the doped compound. | interpretation 0.67 | 0.88 | 0.17 | hedged possibility 0.88 |
| s4 | In the second part, the transition temperature and the hysteresis loops of $Na_{0.5}(Bi_{1-x}Dy_{x})_{0.5}TiO_{3}$ system x = 0 - $25\%$ were investigated using the Monte Carlo simulation. | method 0.54 | 0.92 | 0.04 | asserted 0.98 |
| s5 | We observed a decrease in the transition temperature as a function of dysprosium introduction. | result 1.00 | 0.95 | 0.15 | asserted 1.00 |
| s6 | We pointed out from the hysteresis loops, an apparent decrease of the coercive field together with the remanent polarization as a function of doping and also as a function of temperature. | result 1.00 | 0.95 | 0.16 | asserted 0.99 |
| s7 | Our proposed model was seen to approach the values of experimental studies. | result 0.69 | 0.83 | 0.13 | asserted 0.83 |
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Original abstract
The chemical ordering, electrical, optical, and magnetic properties of $Na_{0.5}Bi_{0.5}TiO_{3}$ (NBT) and 25$\%$ dysprosium doped NBT (DyNBT) were investigated in the framework of first-principles calculations using the full potential linearized augmented plane wave (FP-LAPW) method based on spin-polarized density functional theory implemented in the WIEN2k code. We demonstrated that NBT structure is stable in the 001 A-site configuration, while DyNBT presents an A-site disorder perceived by the minimal energy difference between the different A-site configurations. A significant magnetic moment of $5{\mu}B$ emerges in DyNBT system, while NBT is known to be non-magnetic. Dysprosium in NBT matrix seems to form an ionic bonding with oxygen atoms whereas Bi-O forms covalent bonding which is responsible for the decrease of the polarization value from 42.3 ${\mu}C/cm^{2}$ for NBT to 22.08 ${\mu}C/cm^{2}$ for the doped compound. In the second part, the transition temperature and the hysteresis loops of $Na_{0.5}(Bi_{1-x}Dy_{x})_{0.5}TiO_{3}$ system x = 0 - $25\%$ were investigated using the Monte Carlo simulation. We observed a decrease in the transition temperature as a function of dysprosium introduction. We pointed out from the hysteresis loops, an apparent decrease of the coercive field together with the remanent polarization as a function of doping and also as a function of temperature. Our proposed model was seen to approach the values of experimental studies.
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