First-Principles Study on the Magnetic Anisotropy in Multiferroic PbVO<sub>3</sub> and BiCoO<sub>3</sub>

Uratani, Yoshitaka; Shishidou, Tatsuya; Oguchi, Tamio

doi:10.1143/jpsj.78.084709

Cited by 19 publications

(13 citation statements)

References 49 publications

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“…The present observation of C-AF state as a magnetic ground state for PVO is consistent with experimental observation of a two-dimensional C-AF phase and also with other theoretical studies. 14,17 To identify the exact composition where the nonmagnetic-to-magnetic transition occurs, we have plotted Δ E versus x (where Δ E = E C-AF – E NM ) for the ferroelectric phase, as shown in Figure S7 in the Supporting Information. The energy difference increases linearly as the concentration of V increases due to the increase in localized d electrons density per cell making the antiferromagnetic state more stable.…”

Section: Resultsmentioning

confidence: 99%

“…The present observation of C−AF state as a magnetic ground state for PVO is in consistent with experimental observation of a two−dimensional C−AF phase and also with other theoretical studies. 14,17 To identify the exact composition where the non−magnetic to magnetic transition happens, we have plotted ∆E vs x (where ∆E = E C−AF − E N M ) for the ferroelectric phase and given in the supporting information Fig. S7.…”

Section: Magnetic Propertiesmentioning

confidence: 99%

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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%

Section: Magnetic Propertiesmentioning

confidence: 99%

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

et al. 2019

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“…The PbVO 3 tetragonal perovskite (P4mm) (T-phase) was synthesized recently at high pressures and suggested to be a candidate multiferroic with a two-dimensional C-type antiferromagnetism (C-AFM) ordering and a large ferroelectric polarization [6][7][8]. The PbVO 3 T-phase is isostructural with PbTiO 3 , but exhibits a more pronounced structural distortion and a much larger unit cell volume.…”

Section: Introductionmentioning

confidence: 99%

Structural properties of PbVO₃perovskites under hydrostatic pressure conditions up to 10.6 GPa

Zhou¹,

Xiao²,

Song³

et al. 2012

J. Phys.: Condens. Matter

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High-pressure synchrotron x-ray powder diffraction experiments were performed on PbVO 3 tetragonal perovskite in a diamond anvil cell under hydrostatic pressures of up to 10.6 GPa at room temperature. The compression behavior of the PbVO 3 tetragonal phase is highly anisotropic, with the c-axis being the soft direction. A reversible tetragonal to cubic perovskite structural phase transition was observed between 2.7 and 6.4 GPa in compression and below 2.2 GPa in decompression. This transition was accompanied by a large volume collapse of 10.6% at 2.7 GPa, which was mainly due to electronic structural changes of the V 4+ ion. The polar pyramidal coordination of the V 4+ ion in the tetragonal phase changed to an isotropic octahedral coordination in the cubic phase. Fitting the observed P-V data using the Birch-Murnaghan equation of state with a fixed K 0 of 4 yielded a bulk modulus K 0 = 61(2) GPa and a volume V 0 = 67.4(1)Å 3 for the tetragonal phase, and the values of K 0 = 155(3) GPa and V 0 = 58.67(4)Å 3 for the cubic phase. The first-principles calculated results were in good agreement with our experiments.

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“…From the X-ray structural analyses and X-ray emission spectroscopy, it is suggested that the spin-state change from LS to HS occurs due to this large structural change. Thus, this material is expected to be a novel class of ME materials, [36][37][38][39][40][41] in which the electric polarization couples with the spin-state degree of freedom, and is expected to open a new route to the multiferroics near the boundary between the band and Mott insulators.In this Letter, motivated by the experiments in BiCoO 3 , we examine the magnetic and dielectric properties in the spinstate transition system. We introduce a strong coupling model, derived from the two-orbital Hubbard model, interacting with the FE-type lattice distortion, and investigate the ground-state and finite-T properties using the mean-field approximation.…”

mentioning

confidence: 99%

mentioning

confidence: 99%

Magnetoelectric Effect in a Spin-State Transition System

et al. 2018

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Magnetic, dielectric, and magnetoelectric properties in a spin-state transition system are examined, motivated by the recent discovery of a multiferroic behavior in a cobalt oxide. We construct an effective model Hamiltonian based on the two-orbital Hubbard model, in which the spin-state degrees of freedom in magnetic ions couple with ferroelectric-type lattice distortions. A phase transition occurs from the high-temperature low-spin phase to the low-temperature high-spin ferroelectric phase with accompanying an increase of the spin entropy. The calculated results are consistent with the experimental pressure-temperature phase diagram. We predict the magnetic-field induced electric polarization in the low-spin paraelectric phase near the ferroelectric phase boundary.Multiferroics are the coexistence phenomena of the ferromagnetic, ferroelectric, and ferroelastic orders. 1) The crosscorrelation effects between the magnetism and dielectrics are termed the magnetoelectric (ME) effect. 2-7) These issues have attracted recently much attention not only from the fundamental condensed matter physics, but also the wide potentiality for the technological applications. One of the predominant target materials of the multiferroics and the ME effect is the Mott insulating systems, in which the electronic charge degree of freedom is quenched and the spin degree of freedom dominates the low energy physics. The well studied examples are the systems showing non-collinear and non-coplanar spin orders owing to the competing exchange interactions. 8,9) The spontaneous electric polarizations are induced by the socalled inverse Dzyaloshinsky-Moriya interaction mechanism, and are controlled by an external magnetic field. 10-12) Now, the candidates of the multiferroics and ME effect are surveyed extensively in a wide variety of materials. [13][14][15][16][17] In some classes of the magnetic ions, multiple spin amplitudes (S ) are realized under different external conditions. Cooperative changes in the magnetic states induced by the interacting spin-state degree of freedom are termed the "spincrossover" or "spin-state transition" phenomena, which are often seen in correlated electron materials, [18][19][20] earth-inner mantels, 21-23) biomolecules, 24) and so on. These phenomena originate from competition between the crystalline electricfield (CEF) effect and the Hund coupling; the low (high)-spin state with small (large) S is stabilized, when CEF is larger (smaller) than the Hund coupling.One of the well-known materials in which the spincrossover phenomena are realized is the cobalt oxides with the perovskite structure, R 1−x A x CoO 3 (R: trivalent ion, A: divalent ion). 25) The nominal valence of the Co ion at x = 0 is 3+ and the number of the 3d electrons is six. There are three possible spin states, the low-spin (LS) state with S = 0 and the configuration of (t 2g ) 6 (e g ) 0 , the intermediate-spin state with S = 1 and (t 2g ) 5 (e g ) 1 , and the high-spin (HS) state with S = 2 and (t 2g ) 4 (e g ) 2 . When the LS (HS) states are ...

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First-Principles Study on the Magnetic Anisotropy in Multiferroic PbVO₃ and BiCoO₃

Cited by 19 publications

References 49 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

Structural properties of PbVO₃perovskites under hydrostatic pressure conditions up to 10.6 GPa

Magnetoelectric Effect in a Spin-State Transition System

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First-Principles Study on the Magnetic Anisotropy in Multiferroic PbVO3 and BiCoO3

Cited by 19 publications

References 49 publications

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

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

Structural properties of PbVO3perovskites under hydrostatic pressure conditions up to 10.6 GPa

Magnetoelectric Effect in a Spin-State Transition System

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Product

Resources

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First-Principles Study on the Magnetic Anisotropy in Multiferroic PbVO₃ and BiCoO₃

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

Structural properties of PbVO₃perovskites under hydrostatic pressure conditions up to 10.6 GPa