First-principles study on the multiferroic BiFeO3 (0001) polar surfaces

Dai, Jianhui; Xu, Jie-Wang; Zhu, Jianhui

doi:10.1016/j.apsusc.2016.09.044

Cited by 28 publications

(35 citation statements)

References 42 publications

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“…The purpose of this paper is to introduce in the simplest possible terms the apparent difficulties associated with defining polarization in bulk solids. Then, we use a theoretical procedure to explore the surface energies without surface reconstructions or chemical adsorptions commonly used to cancel the macroscopic dipole and stabilize the Type-3 Tasker's surface, as proposed by Dai and co-authors [16][17][18]. First, we introduce the unrelaxed cleavage energy ( ) of the complementary terminations (Z + and Z − ), as the required energy to cut the crystal into two unrelaxed complementary terminations, as follows: Here, and E bulk correspond to the total energies for the unrelaxed slab model and the bulk unit, whereas n and A represent the number of bulk units used in the slab construction and the surface area, respectively.…”

Section: Computational Methodologymentioning

confidence: 99%

“…In the next step, the relaxation of the complementary terminations (Z + and Z − ) was performed, considering that only the outer MnTiO 3 layers were allowed to relax while the inner positions were clamped to reproduce the bulk [16][17][18]. The unrelaxed cleavage energy ( ) was then computed as:…”

Section: Computational Methodologymentioning

confidence: 99%

“…Further, Dai et al performed systematic DFT+U calculations to study the nature, thermodynamic stability, and ferroelectric-induced Pd adsorption on the BiFeO 3 (0 0 0 1) polar surfaces. The main observations of these authors are focused on the different chemical natures of positive and negative surface terminations, which exhibit an enhanced relation between spontaneous polarization and weak ferromagnetism as well as distinct behavior as a substrate for metal adsorption, suggesting the intriguing catalytic properties of the metal/BiFeO 3 interface [16][17][18].…”

Section: Bifeomentioning

confidence: 99%

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Magnetism and multiferroic properties at MnTiO3 surfaces: A DFT study

Ribeiro

Andrés

Longo

et al. 2018

Applied Surface Science

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The present study illustrates how density functional theory calculations can rationalize the surface structure and magnetism for the low-index (1 1 0), (1 0 1), (1 0 0), (0 0 1), (1 1 1), and (0 1 2) surfaces of MnTiO 3. A simple procedure, without surface reconstructions or chemical adsorptions in which the stability, magnetism and the morphological transformations is presented in detail to clarify the control of their multiferroic nature. The surface stability was found to be controlled by the octahedral [MnO 6 ] and [TiO 6 ] clusters formed by the Mn 2+ and Ti 4+ cations-i.e., their local coordination at the surfaces, respectively-with nonpolar (1 1 0) being the most stable. Enhanced superficial magnetism was found for (0 1 2), (0 0 1), and (1 1 1) surfaces in agreement with the more undercoordinated [TiO n ]′ and [MnO n ] • complex clusters at the surface plane. Our calculation suggests the existence of magnetic [TiO n ]′ species for unstable (0 0 1) and (1 1 1) surfaces, explained by the unusual crystal-field associated with the surface environment. The crystal morphology has been predicted to determine the most likely terminations to be present as well as the intrinsic magnetization density associated with morphologies. Moreover, the (0 0 1) surface plane plays a key role in the enhancement of the magnetic properties for shape-oriented MnTiO 3 nanoparticles, suggesting a superior magnetoelectric coupling due to the presence of uncompensated spins and polar distortions perpendicular to the surface plane.

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Section: Computational Methodologymentioning

confidence: 99%

Section: Computational Methodologymentioning

confidence: 99%

Section: Bifeomentioning

confidence: 99%

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Magnetism and multiferroic properties at MnTiO3 surfaces: A DFT study

Ribeiro

Andrés

Longo

et al. 2018

Applied Surface Science

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“…It is well known that the GGA and even GGA + U calculations underestimate the band gap. Taking BiFeO 3 as an example, the calculated band gap for U eff = U‐J = 2.5 eV on Fe 3 d states is about 1.7 eV, which is smaller by at least 1.0 eV than the experimental value . Although the experimental value for BMCO is not available, we can reasonably expect that the practical band gap of BMCO should be about 2.2 eV due to the similar U eff values used for the 3 d orbitals of Cr and Mn ions.…”

Section: Resultsmentioning

confidence: 84%

Ferroelectricity driven by soft phonon and spin order in multiferroic BiMn₃Cr₄O₁₂

Dai

Zhang

2019

J Am Ceram Soc

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BiMn3Cr4O12 shows an unusual joint multiferroicity, which facilitates the coexistence of considerable ferroelectric polarization and remarkable magnetoelectric coupling in a single‐phase multiferroic material. Based on first‐principles calculations, we investigate the two different types of ferroelectric phase transitions in the BiMn3Cr4O12 material. Our results show that the first ferroelectric phase transition is driven by soft mode and leads BiMn3Cr4O12 into the Cm space group. The predicted ferroelectric polarization in single crystal is about ~9.8 μC/cm2. With the emergence of spin order on both Mn and Cr sublattices, it is the polar Cm structure that triggers the exchange striction mechanism and therefore results in a large type‐II multiferroicity (~1.1 μC/cm2). In addition, the intrinsic direction of the spin‐driven ferroelectric polarization is always opposite to that of the existing Cm phase structure. Our results imply a feasible strategy in searching/designing novel type‐II multiferroics with large ferroelectric polarization.

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“…Hussain et al [10] reported about chemical pressure red shift in energy band gap in Sr doped BiFeO 3 . Dai et al [11] investigated the stoichiometric (0001) polar surface multiferroic BiFeO 3 nanostructures and reported that spontaneous polarization and weak ferromagnetism showed enhanced character due to the relaxation and rehydration of surface atoms. Xue et al [12] studied microstructure, ferroelectric, magnetic and optical properties on Nd doped BiFeO 3 thin films, whereas Durga Rao et al [13] studied the structural, magnetic and electrical properties of Ho substituted BiFeO 3 polycrystalline compounds.…”

Section: Introductionmentioning

confidence: 99%

First-principles studies on band structure and mechanical properties of BiFeO3 ceramics under high pressure

Chandiramouli

Nagarajan

2017

PAC

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Mechanical properties and band structure of rhombohedral BiFeO3 nanostructures were studied using density functional theory for different pressures in the range from 0 to 50GPa. The elastic constant of BiFeO3 nanoceramics was determined and different moduli were calculated for various applied pressures. The bulk (B) and shear (G) modulus show an increasing trend on applied high pressure. The findings of the present work also confirm that the hardness of BiFeO3 increases with the applied pressure. The ductility of BiFeO3 nanostructure increases upon increasing the pressure, which is confirmed from Poisson?s ratio and B/G ratio. The band structure studies were also carried out under high pressure and showed that the band gap decreases upon increase in the applied pressure.

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First-principles study on the multiferroic BiFeO3 (0001) polar surfaces

Cited by 28 publications

References 42 publications

Magnetism and multiferroic properties at MnTiO3 surfaces: A DFT study

Magnetism and multiferroic properties at MnTiO3 surfaces: A DFT study

Ferroelectricity driven by soft phonon and spin order in multiferroic BiMn₃Cr₄O₁₂

First-principles studies on band structure and mechanical properties of BiFeO3 ceramics under high pressure

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First-principles study on the multiferroic BiFeO3 (0001) polar surfaces

Cited by 28 publications

References 42 publications

Magnetism and multiferroic properties at MnTiO3 surfaces: A DFT study

Magnetism and multiferroic properties at MnTiO3 surfaces: A DFT study

Ferroelectricity driven by soft phonon and spin order in multiferroic BiMn3Cr4O12

First-principles studies on band structure and mechanical properties of BiFeO3 ceramics under high pressure

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Ferroelectricity driven by soft phonon and spin order in multiferroic BiMn₃Cr₄O₁₂