Varied roles of Pb in transition-metal PbMO3perovskites (M= Ti, V, Cr, Mn, Fe, Ni, Ru)

Goodenough, John B; Zhou, Jianshi

doi:10.1088/1468-6996/16/3/036003

Cited by 32 publications

(14 citation statements)

References 45 publications

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“…This was also noted in the YTiO 3 with d 1 configuration of Ti 3+ similar to V 4+ in our study. 58 The orbital-projected DOS for the ferroelectric phase given in Figure 12b shows that the localized V 3d electrons are present in the lowest-lying d xy orbital, which is separated from other d orbitals by crystal field splitting, making a spin 1/2 antiferromagnetic ordering in the ab plane. Due to the localized nature of this d-electron, there is a strong intraatomic exchange splitting that shifts the unoccupied d xy states to relatively higher energy.…”

Section: Resultsmentioning

confidence: 99%

Giant Magnetoelectric Coupling in Multiferroic PbTi_1–xV_xO₃ from Density Functional Calculations

et al. 2019

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Giant magnetoelectric coupling is a very rare phenomenon that has gained much attention in the past few decades due to fundamental interest as well as practical applications. Here, we have successfully achieved giant magnetoelectric coupling in PbTi1–xVxO3 (x = 0–1) using a series of generalized gradient-corrected GGA (generalized gradient approximation), including on-site Coulomb repulsion (U)-corrected spin-polarized calculations based on accurate density functional theory. Our total energy calculations show that PbTi1–xVxO3 stabilizes in C-type antiferromagnetic ground state for x > 0.123. With the substitution of V into PbTiO3, the tetragonal distortion is highly enhanced accompanied by a linear increase in polarization. In addition, our band structure analysis shows that for lower x values, the tendency to form two-dimensional magnetism of PbTi1–xVxO3 decreases. The orbital magnetic polarization was calculated with self-consistent field method by including orbital polarization correction in the calculation as well as from the computed X-ray magnetic dichroism spectra. A nonmagnetic metallic ground state is observed for the paraelectric phase for V concentration (x) = 1 competing with a volume change of 10% showing a large magnetovolume effect. Our orbital-projected density of states as well as orbital ordering analysis suggest that the orbital ordering plays a major role in the magnetic-to-nonmagnetic transition when going from ferroelectric to paraelectric phase. The calculated magnetic anisotropic energy shows that the direction [110] is the easy axis of magnetization for x = 1 composition. The partial polarization analysis shows that the Ti/V–O hybridization majorly contributes to the total electrical polarization. The present study adds a new series of compounds to the magnetoelectric family with rarely existing giant coupling between electric- and magnetic-order parameters. These results show that such kind of materials can be used for novel practical applications where one can change the magnetic properties drastically (magnetic to nonmagnetic, as shown here) with external electric field and vice versa.

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Section: Resultsmentioning

confidence: 99%

Giant Magnetoelectric Coupling in Multiferroic PbTi_1–xV_xO₃ from Density Functional Calculations

et al. 2019

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“…Following the same guideline, one would expect PbFeO 3 with orbitally inactive Fe d 5 nominal state to show a disproportionate chargedriven breathing distortion at the A-site, as in the case of PCO. Such a suggestion was indeed made [33], and PbFeO 3 was synthesized under high pressure [34], but the situation remains to be settled.…”

Section: Compounds With Associated Orbital Degeneracies At B-sitementioning

confidence: 98%

Interplay between breathing and polar instabilities in transition metal perovskites with active A-sites

Paul

Mukherjee

Dasgupta

et al. 2020

Phys. Rev. Research

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Active A-site cations like Bi or Pb in ABO 3 perovskites are known for their valence-skipping nature as well as for the stereochemical activities connected to lone pairs. While the former gives rise to breathing distortions in compounds like BiNiO 3 or PbCrO 3 , the latter has been held responsible for ferroelectric, polar distortions in compounds like BiFeO 3 or PbVO 3. The microscopic origins of both distortions have been argued to stem from the hybridization between Bi(Pb) and O. Employing first-principles calculations, together with a variational solution of the first-principles-inspired model Hamiltonian, we investigate the interplay of two types of distortion instabilities in Bi/Pb-based transition metal perovskites. Our study reveals that in the absence of orbital degeneracy of the B site, the preference of one over the other is dictated by the relative positioning of O 2p level with respect to the A-site 6p level. Closeness of the two levels favors polar distortion over the breathing and vice versa, level positioning of O 2p being dictated by the strength of B-O hybridization.

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“…PbMnO3with P4/mmm space group is an anifferromagnetic material having TN approx. equal to 400 K [17]. The ferroelectric relaxor characteristics induces by the incorporation of Co or W at the B site of the perovskite.…”

Section: Dielectric Studymentioning

confidence: 99%

Studies of Structural, Dielectric and Electrical Characteristics of Complex Perovskite: Pb(Co1/3Mn1/3W1/3)O3

et al. 2020

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A lead-based multiferroic, Pb(Co1/3Mn1/3W1/3)O3, was synthesized by using a high-temperature solid-state reaction technique. Based on X-ray structural analysis, an orthorhombic crystal structure has been suggested for the material. The scanning electron microscopy (SEM) image exhibits a morphology with and uniform grains distribution. A detailed study of variation of dielectric parameters with frequency and temperature exhibits that Pb(Co1/3Mn1/3W1/3)O3 undergoes multiple phase transitions; first transition (Tc1) appeared at 436K (ferroelastic to ferroelectric) whereas second transition ( Tc2) appeared at 504K ( ferroelectric to paraelectric). Since the peaks of dielectric constant are broader and diffused, a diffusivity parameter (γ) has been estimated to the amount of disordering in the material structure.The contribution of grain,grain boundaries and electrode effect in electrical conduction mechanisim can be understood by frequency-temperature dependence of resistive characterestics using CIS spectroscopy (complex impedance spectroscopy). Impedance or Nyquist plots were modeled with an equivalent circuit having capacitance, resistance and related parameters. Studies of transport properties, ac conductivity, electrical modulus and magneto-electric (ME) effect of the materialis reported in this communication.

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Varied roles of Pb in transition-metal PbMO₃perovskites (M= Ti, V, Cr, Mn, Fe, Ni, Ru)

Cited by 32 publications

References 45 publications

Giant Magnetoelectric Coupling in Multiferroic PbTi_1–xV_xO₃ from Density Functional Calculations

Giant Magnetoelectric Coupling in Multiferroic PbTi_1–xV_xO₃ from Density Functional Calculations

Interplay between breathing and polar instabilities in transition metal perovskites with active A-sites

Studies of Structural, Dielectric and Electrical Characteristics of Complex Perovskite: Pb(Co1/3Mn1/3W1/3)O3

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Varied roles of Pb in transition-metal PbMO3perovskites (M= Ti, V, Cr, Mn, Fe, Ni, Ru)

Cited by 32 publications

References 45 publications

Giant Magnetoelectric Coupling in Multiferroic PbTi1–xVxO3 from Density Functional Calculations

Giant Magnetoelectric Coupling in Multiferroic PbTi1–xVxO3 from Density Functional Calculations

Interplay between breathing and polar instabilities in transition metal perovskites with active A-sites

Studies of Structural, Dielectric and Electrical Characteristics of Complex Perovskite: Pb(Co1/3Mn1/3W1/3)O3

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Varied roles of Pb in transition-metal PbMO₃perovskites (M= Ti, V, Cr, Mn, Fe, Ni, Ru)

Giant Magnetoelectric Coupling in Multiferroic PbTi_1–xV_xO₃ from Density Functional Calculations

Giant Magnetoelectric Coupling in Multiferroic PbTi_1–xV_xO₃ from Density Functional Calculations