Effect of substrate-induced strains on the spontaneous polarization of epitaxial BiFeO3 thin films

Zhang, J. X.; Li, Y. L.; Wang, Yi; Liu, Zhe; Chen, Lei; Chu, Ying Hao; Zavaliche, F.; Ramesh, R.

doi:10.1063/1.2743733

Cited by 116 publications

(58 citation statements)

References 24 publications

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“…[18]. A set of electrostrictive coefficients has also been reported by Zhang et al [19], and is Q 11 = 0.032 C −2 m −4 and Q 12 = −0.016C −2 m 4 , which is in remarkably good agreement given our simple approach. As for the Poisson's ratio, we assume a typical value for perovskites, ν = 0.3.…”

Section: Spontaneous Strain In the Domain Wallsupporting

confidence: 80%

On the Link Beween Octahedral Rotations and Conductivity in the Domain Walls of BiFeO₃

Catalán

2012

Ferroelectrics

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We analyze the hypothetical link between octahedral straightening and increased conductivity inside the domain walls of BiFeO 3 . Our calculations for 109° walls predict a lattice parameter expansion of c.a. 1% in the direction perpendicular to the wall, and an associated straightening of the octahedral rotation angle of 4 o , which is comparable to that observed in the high temperature metallic phase of BiFeO 3 . On the other hand, in the closely related family of rare-earth orthoferrites, straighter octahedra do not correlate with increased bandgap, which suggests that the correlation between octahedral straightening and bandgap reduction in BiFeO 3 is perhaps fortuitous and not necessarily the cause of increased conductivity at the walls.

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Section: Spontaneous Strain In the Domain Wallsupporting

confidence: 80%

On the Link Beween Octahedral Rotations and Conductivity in the Domain Walls of BiFeO₃

Catalán

2012

Ferroelectrics

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“…Figure 1 shows the recent calculated and experimental strain-temperature phase diagram of BFO films [28,42,43]. There it is shown by plotting that there is a sequence of phase transition in the examined misfit strain range, from the tetragonal (T) phase, the monoclinic (M C , M A , and M B ) phase to the orthorhombic (O) phase.…”

Section: Effect Of Misfit Strain On Bfo Ultrathin Filmsmentioning

confidence: 99%

Effects of Interfaces on the Structure and Novel Physical Properties in Epitaxial Multiferroic BiFeO3 Ultrathin Films

Huang

Chen

2014

Materials

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In functional oxide films, different electrical/mechanical boundaries near film surfaces induce rich phase diagrams and exotic phenomena. In this paper, we review some key points which underpin structure, phase transition and related properties in BiFeO3 ultrathin films. Compared with the bulk counterparts, we survey the recent results of epitaxial BiFeO3 ultrathin films to illustrate how the atomic structure and phase are markedly influenced by the interface between the film and the substrate, and to emphasize the roles of misfit strain and depolarization field on determining the domain patterns, phase transformation and associated physical properties of BiFeO3 ultrathin films, such as polarization, piezoelectricity, and magnetism. One of the obvious consequences of the misfit strain on BiFeO3 ultrathin films is the emergence of a sequence of phase transition from tetragonal to mixed tetragonal & rhombohedral, the rhombohedral, mixed rhombohedral & orthorhombic, and finally orthorhombic phases. Other striking features of this system are the stable domain patterns and the crossover of 71° and 109° domains with different electrical boundary conditions on the film surface, which can be controlled and manipulated through the depolarization field. The external field-sensitive enhancements of properties for BiFeO3 ultrathin films, including the polarization, magnetism and morphotropic phase boundary-relevant piezoelectric response, offer us deeper insights into the investigations of the emergent properties and phenomena of epitaxial ultrathin films under various mechanical/electrical constraints. Finally, we briefly summarize the recent progress and list open questions for future study on BiFeO3 ultrathin films.

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“…Specifically, the temperature dependence of elastic stiffness coefficients are calculated using a systematic three-steps procedure. The first step is to calculate the static elastic stiffness coefficients at 0K as a function of volume using a stress-strain approach [19,20]. In the second step, the equilibrium volume V (T, P) at the given T and P is calculated using the first-principles quasiharmonic approach [21,22].…”

Section: Effect Of Temperature On the Dynamical Propertiesmentioning

confidence: 99%

Unraveling Thermal and Dynamical Properties of the Cubic $$\mathrm{BaVO}_3$$ BaVO 3 Perovskite from First-Principles Calculation

2016

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Using a toolkit of theoretical techniques comprising ab initio density functional theory calculations and quasiharmonic approximation, we investigate temperature dependence of dynamical properties of BaVO 3 perovskite. This interest is triggered by the fact that, recently, it was possible to synthesize a BaVO 3 perovskite, in a cubic phase, at high pressure and temperature. First-principle calculations are achieved thanks to recent development in numerical facilities, especially phonon dispersion curves which are then fully obtained. Elastic constants of the compound are dependent on temperature due to the inevitable anharmonic effects in solids. We show that at low temperature, the full account of the thermal effects incorporating the phonon densities and Sommerfeld model is more appropriate to calculate the thermal properties of a metal.

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Effect of substrate-induced strains on the spontaneous polarization of epitaxial BiFeO3 thin films

Cited by 116 publications

References 24 publications

On the Link Beween Octahedral Rotations and Conductivity in the Domain Walls of BiFeO₃

On the Link Beween Octahedral Rotations and Conductivity in the Domain Walls of BiFeO₃

Effects of Interfaces on the Structure and Novel Physical Properties in Epitaxial Multiferroic BiFeO3 Ultrathin Films

Unraveling Thermal and Dynamical Properties of the Cubic $$\mathrm{BaVO}_3$$ BaVO 3 Perovskite from First-Principles Calculation

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Effect of substrate-induced strains on the spontaneous polarization of epitaxial BiFeO3 thin films

Cited by 116 publications

References 24 publications

On the Link Beween Octahedral Rotations and Conductivity in the Domain Walls of BiFeO3

On the Link Beween Octahedral Rotations and Conductivity in the Domain Walls of BiFeO3

Effects of Interfaces on the Structure and Novel Physical Properties in Epitaxial Multiferroic BiFeO3 Ultrathin Films

Unraveling Thermal and Dynamical Properties of the Cubic $$\mathrm{BaVO}_3$$ BaVO 3 Perovskite from First-Principles Calculation

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On the Link Beween Octahedral Rotations and Conductivity in the Domain Walls of BiFeO₃

On the Link Beween Octahedral Rotations and Conductivity in the Domain Walls of BiFeO₃