The Structure and Defect Formation Energy in Tetragonal PbTiO<sub>3</sub>:<i>Ab</i>Initio Calculation

Ge, F.F.; Wu, Weidong; Cao, Linhong; Wang, Xuemin; Wang, Haiping; Dai, Yang; Wang, Hongbin; Shen, Jun

doi:10.1080/00150191003676249

Cited by 12 publications

(6 citation statements)

References 18 publications

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“…Similarly, the computed ΔH f of TiO 2 (−9.91 eV) is in agreement with the previous ab-initio and experimental results (−10.36, −9.783, and −10.38 eV) and (−9.79 and −9.75 eV) [55][56][57][58][59], respectively. Equivalently, ΔH f of PTO (−12.53 eV) is in accordance well with the prior DFT calculations (−13.34 and −12.342 eV) [55,56] and also with a similar kind of material like BaTiO 3 (−17.20 eV) [57]. Hence, all the calculated values of ΔH f established the stable formation of PTO from the experimental point of view and also satisfies the equations (1)- (3).…”

Section: Structure Stabilitysupporting

confidence: 91%

“…The estimated values of ΔH f for all motifs along with the available theoretical and experimental data are tabulated in table 1, which confirms the present results. For example, our calculated ΔH f of PbO (−2.31 eV) agrees with the earlier theoretical and experimental values of −2.59/−2.437eV and −2.27 eV [55][56][57], respectively. Similarly, the computed ΔH f of TiO 2 (−9.91 eV) is in agreement with the previous ab-initio and experimental results (−10.36, −9.783, and −10.38 eV) and (−9.79 and −9.75 eV) [55][56][57][58][59], respectively.…”

Section: Structure Stabilitysupporting

confidence: 90%

“…For example, our calculated ΔH f of PbO (−2.31 eV) agrees with the earlier theoretical and experimental values of −2.59/−2.437eV and −2.27 eV [55][56][57], respectively. Similarly, the computed ΔH f of TiO 2 (−9.91 eV) is in agreement with the previous ab-initio and experimental results (−10.36, −9.783, and −10.38 eV) and (−9.79 and −9.75 eV) [55][56][57][58][59], respectively. Equivalently, ΔH f of PTO (−12.53 eV) is in accordance well with the prior DFT calculations (−13.34 and −12.342 eV) [55,56] and also with a similar kind of material like BaTiO 3 (−17.20 eV) [57].…”

Section: Structure Stabilitysupporting

confidence: 90%

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3d-Electron-doping induced multiferroicity and half-metallicity in PbTiO₃

Gilani¹,

Nazir²,

Zulfiqar³

et al. 2022

Phys. Scr.

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Atomic interactions can be used to control and tune the physical properties of the systems, which are different from the pristine structure. Herein, we explored the ferroelectric, magnetic, and electronic properties of 3d transition metals (TM = Sc, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn)-doped PbTiO3 utilizing density functional theory calculations. The structural stability of the undoped and doped systems is checked by computing the formation enthalpies in terms of the Convex Hull analysis, affirms the experimental realization of all the motifs. It is established that the versatile multiferroic properties can be obtained by TM-doping, which are ranging from non-magnetic/magnetic semiconductor or conductor (Sc-, Zn-, and Ni-doped systems)/(V-, Mn-, Fe-, and Cu-doped systems) to half-metallic ferromagnetic (Cr- and Co-doped systems). The most striking feature of the present study is that Cr- and Co-doped systems display half-metallic behavior along with a moderate spontaneous polarization (SP) of 40.07 and 59.77 μC/cm^−2 , respectively. The metallicity in the spin-minority channel mainly comes from the Cr and Co 3d_yz+xz orbitals with a small contribution from d xy . However, Zn-doped motif displays a higher SP magnitude of 70.32 μC/cm^−2 than that of other doped systems. Finally, the induced magnetism in these doped structures is explained by addressing the low and high spin state configurations of TM ions. As it found that Mn- and Fe-doped structures exhibit a larger moment of 2.9 and 2.7 μ_B and lie in a high spin states of S = 2.0 and 2.02, respectively. Hence, our calculations highly demand the experimental verification of these doped materials for their potential realization in spintronic devices.

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Section: Structure Stabilitysupporting

confidence: 91%

Section: Structure Stabilitysupporting

confidence: 90%

Section: Structure Stabilitysupporting

confidence: 90%

See 1 more Smart Citation

3d-Electron-doping induced multiferroicity and half-metallicity in PbTiO₃

Gilani¹,

Nazir²,

Zulfiqar³

et al. 2022

Phys. Scr.

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“…Lead titanate (PbTiO 3 ) is a typical ABO 3 ferroelectric, which has a high phase transition temperature from cubic paraelectric phase to tetragonal ferroelectric phase at about 763 K. ,,,,− It is the end member of PZT solid solution, which is the most famous piezoelectric system. In addition, Pb(Mg 1/3 Nb 2/3 )O 3 –PbTiO 3 (PMN–PT) and Pb(Zn 1/3 Nb 2/3 )O 3 –PbTiO 3 (PZN–PT) are significant relaxor ferroelectrics because of their ultrahigh piezoelectricity and electromechanical coupling factor. , These materials are used in applications ranging from ferroelectric random access memories to high strain actuators …”

Section: Ferroelectricsmentioning

confidence: 99%

Defects and Aliovalent Doping Engineering in Electroceramics

et al. 2020

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Since the positive influences of defects on the performance of electroceramics were discovered, investigations concerning on defects and aliovalent doping routes have grown rapidly in the fields of inorganic chemistry and condensed matter physics. In this article, we summarized the types of defects in electroceramics as well as characterization tools of defects and highlighted the effects of intrinsic and extrinsic defects on the material performances with the emphasis on dielectric, ferroelectric, and piezoelectric properties. We mainly introduced defect related theoretical simulation and experimental results in several typical incipient ferroelectrics, ferroelectrics, and antiferroelectrics. Hence, the influences of defects on the crystal lattice were summed up, and then the main physical mechanisms were highlighted. Particularly, the performance enhancements of aliovalently doped electroceramics were also evaluated and reviewed. Finally, the outlook and challenges were discussed on the basis of their current developments. This article covers not only an overview of the state-of-the-art advances of defects and aliovalent doping routes in electroceramics but also the future prospects that may open another window to tune the electrical performance of electroceramics via intentionally introducing certain defects.

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“…Lower formation energy can indicate that vacancies are more likely to generate. [50] There are four types of oxygen vacancy defect in MgONT in this calculation: the first layer (MgONTv1), the second layer (MgONTv2), the third layer (MgONTv3), and the fourth layer (MgONTv4), respectively. We calculated the formation energies of these four types of defect by DFT, as listed in Table 1.…”

Section: Structure Of Mgontv and Lipssmentioning

confidence: 99%

Exploring anchoring performance of defective MgO nanotubes for lithium–sulphur batteries: A density functional theory (DFT) study

Zhu

Hao

et al. 2021

Can J Chem Eng

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In recent years, lithium–sulphur batteries have received great attention due to their high theoretical specific capacity. In the exploration of improving battery performance, developing suitable anchoring materials is one of the ways to suppress the shuttle effect which is one of the main problems of lithium–sulphur batteries. In this work, we investigated the anchoring ability of MgO nanotubes (MgONT) and defective MgO nanotubes (MgONTv) to lithium polysulphides (LiPSs) by density functional theory (DFT). The defect formation energy, the HOMO and LUMO of the defective MgONT, the energy difference (ΔE), and the adsorption energy were calculated. The optimized structures of LiPSs adsorbed on the MgONT and MgONTv were also obtained. The calculation results show that MgONTv1 has a strong adsorption effect on LiPSs, and its adsorption energy ranges from −1.78 to −4.51 eV. The adsorption of LiPSs narrows the bandgap of MgONTv. In other words, the conductivity of MgONTv is better than the pristine one. Our study demonstrates that MgONTv has more robust adsorption performance for LiPSs, which is an effective addictive material for the cathode of lithium–sulphur batteries. It can provide a theoretical basis for exploring the application of new one‐dimensional anchoring materials in the cathode of lithium–sulphur batteries.

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The Structure and Defect Formation Energy in Tetragonal PbTiO₃:AbInitio Calculation

Cited by 12 publications

References 18 publications

3d-Electron-doping induced multiferroicity and half-metallicity in PbTiO₃

3d-Electron-doping induced multiferroicity and half-metallicity in PbTiO₃

Defects and Aliovalent Doping Engineering in Electroceramics

Exploring anchoring performance of defective MgO nanotubes for lithium–sulphur batteries: A density functional theory (DFT) study

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The Structure and Defect Formation Energy in Tetragonal PbTiO3:AbInitio Calculation

Cited by 12 publications

References 18 publications

3d-Electron-doping induced multiferroicity and half-metallicity in PbTiO3

3d-Electron-doping induced multiferroicity and half-metallicity in PbTiO3

Defects and Aliovalent Doping Engineering in Electroceramics

Exploring anchoring performance of defective MgO nanotubes for lithium–sulphur batteries: A density functional theory (DFT) study

Contact Info

Product

Resources

About

The Structure and Defect Formation Energy in Tetragonal PbTiO₃:AbInitio Calculation

3d-Electron-doping induced multiferroicity and half-metallicity in PbTiO₃

3d-Electron-doping induced multiferroicity and half-metallicity in PbTiO₃