Mapping the energy surface of PbTiO<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow /><mml:mn>3</mml:mn></mml:msub></mml:math>in multidimensional electric-displacement space

Hong, Jiawang; Vanderbilt, David

doi:10.1103/physrevb.84.115107

Cited by 27 publications

(18 citation statements)

References 24 publications

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“…1, where we plot various properties of PTO under different d. Figure 1(e) shows that PTO also has an energy minimum, which agrees well with previous studies 11,26 in terms of the double-well potential and the position of the energy minimum. …”

Section: A Ferroelectric Materials Batio 3 and Pbtiosupporting

confidence: 77%

“…The fixed-D calculation implemented by Stengel et al 11,26 is exploited in this work, where we gradually increase the reduced electric displacement field d along the [001] direction. This method enables the relaxation of both atom positions and cell size-and-shape of a given crystal at a given d, the flux of the electric displacement field, defined as d = a 1 × a 2 D/(4π), 11 where a 1 and a 2 are the in-plane lattice vectors, and D is the electric displacement field.…”

Section: Resultsmentioning

confidence: 99%

“…It is often taken for granted that the polarization is caused by an external electric field. However, it has been shown that the relation between P and E is rather complex 11,26 for ferroelectric materials. For instance, to constrain the system to a given P, E need to be negative (i.e., opposite in the direction of P) to stabilize the system at a given configuration.…”

Section: Discussionmentioning

confidence: 99%

“…1(b), we plot the polarization versus d, and find that the polarization changes linearly with d. The reason is that in the region of interest, it is shown that the ε 0 E (ε 0 is the vacuum permittivity) is much smaller than P. Therefore P dominates the relation D = ε 0 E + P, ensuring this linear relation. 26 Figures 1(c) and 1(d) show that the strain versus polarization curves are quadratic, which implies that electrostriction, not piezoelectricity, dominates the mechanical response to polarization. To quantify the electrostriction effect, we employ the expression x i j = Q i j k l P k P l to fit the curves in Figs.…”

Section: A Ferroelectric Materials Batio 3 and Pbtiomentioning

confidence: 98%

“…For instance, (i) The fixed-D method corresponds to imposing an open-circuit electrical boundary conditions, which is especially useful for studying ferroelectric capacitors, 19 superlattices [20][21][22] and metal-oxide interfaces; [23][24][25] (ii) This approach made it possible to mimic the unstable cubic phase of ferroelectric materials, and extract useful parameters (e.g., electrostriction coefficient). More importantly, with the implementation of such a method in the ABINIT software package, 26 it enables more researchers to obtain electrostriction coefficients via ab initio computation.…”

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confidence: 99%

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Electrostriction coefficient of ferroelectric materials from ab initio computation

Jiang

Zhang

et al. 2016

AIP Advances

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Electrostriction is an important material property that characterizes how strain changes with the development of polarization inside a material. We show that ab initio techniques developed in recent years can be exploited to compute and understand electrostriction of ferroelectric materials. Here, electrostriction coefficients of ferroelectric BaTiO3, PbTiO3, as well as dielectric BaZrO3, are obtained and analyzed. Possible causes of the difference between experimental and numerical results are discussed. We also identified that relative displacements between certain ions at a given polarization could be a good indicator of a material's electrostriction property.

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Section: A Ferroelectric Materials Batio 3 and Pbtiosupporting

confidence: 77%

Section: Resultsmentioning

confidence: 99%

Section: Discussionmentioning

confidence: 99%

Section: A Ferroelectric Materials Batio 3 and Pbtiomentioning

confidence: 98%

mentioning

confidence: 99%

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Electrostriction coefficient of ferroelectric materials from ab initio computation

Jiang

Zhang

et al. 2016

AIP Advances

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Room Temperature Electric‐Field Control of Magnetism in Layered Oxides with Cation Order

Rondinelli

2016

Adv Funct Materials

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Searching for materials with room‐temperature electric‐field control of magnetism has interested researchers for many years with three‐dimensional perovskite BiFeO3‐based compounds as the main focus. Here we choose the layered hybrid improper ferroelectric Ruddlesden‐Popper oxides as a platform from which to realize electric field controllable magnetism, leveraging a recently identified strain tunable polar‐to‐nonpolar (P‐NP) transition. We first propose a design principle for selecting the required A and B cation chemistries that will ensure (001) A3B2O7 films exhibit P‐NP transitions, which we substantiate with density functional calculations. By extending the guideline to B‐site ordered A3BB′O7 oxides, we identify more compounds exhibiting P‐NP transitions marked by the disappearance of an in‐plane polarization that can be functionalized. We then demonstrate that weak ferromagnetism can be tuned by an electric field at the boundary of the P‐NP transition in B‐site ordered (001) A3BB′O7 magnetic films, based on which we predict that cation ordered Ca3TcTiO7 may be a viable candidate for room‐temperature electric‐field control of magnetism.

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Piezoelectricity Across a Strain‐Induced Isosymmetric Ferri‐to‐Ferroelectric Transition

Gou

Rondinelli

2014

Adv Materials Inter

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into applications ranging from ultrasound imaging technology to precision actuation in micromotors. [ 6 ] The recent discovery of a class of hybrid improper ferroelectrics (HIF), [ 7,8 ] where an electric polarization is driven by two coupled octahedral-rotation lattice modes, offer opportunities for design of ferroic materials with diverse functionalities. Typically, in A -site ordered ultra-short period 1/1 AB O 3 / A ' B O 3 perovskite superlattices exhibiting HIF, the electric dipoles of each cation sublattices are restricted by the symmetry of the orthorhombic a − a − c + B O 6 rotation patterns [ 9 ] in Glazer notation. [ 10 ] Such a rotocrystalline anisotropy stabilizes a ferrielectric (FiE) state, [11][12][13][14] where two of the three cation-sublattice dipoles are directed along the pseudo-cubic [110], while the third is anti-parallel to the others [110], yielding a net non-zero electric polarization. [ 15 ] In such a layered structure, the electric polarizations of each cation-sublattice can be tuned independently-the A and B cation polarizations directly rely on the octahedral connectivity of the system. [ 16,17 ] Is there a suitable way to tune the oxygen lattice topology and the polarization direction of each cation-sublattice? If answered in the affi rmative, then the FiE state can be directly converted into a FE state where all cation-sublattice dipoles are in parallel alignment. Consequently, a new FiE-to-FE ferroic transition would achieve a signifi cant polarization enhancement and a sizable piezoelectric response in cation ordered oxides.In this paper, we use fi rst-principles density functional calculations to demonstrate that the polarization switching between a FiE and FE phases in HIF AB O 3 / A ' B O 3 perovskite superlattices is accessible with substrate-induced epitaxial strain. Specifi cally, we uncover a fi rst-order isosymmetric phase transition and evaluate the feasibility of the FiE-to-FE transition through a minimum energy path (MEP) trajectory. Compared to perovskite oxide solid-solutions, where an enhanced piezoelectric response occurs near the MPB driven by rotation of polarization along an easy rotation path between the rhombohedral and tetragonal FE phases, [ 18,19 ] we predict a piezoelectric response-up to 102 pC/N around the FiE-FE phase boundary-as a result of the easy polarization switching between FiE and FE phases with the same symmetry. As A -site ordered superlattices or heterostructures, such as PbTiO 3 / SrTiO 3 , [ 7,[20][21][22] PbTiO 3 /CaTiO 3 , [ 23 ] and CaTiO 3 /BaTiO 3 , [ 24 ] have been successfully synthesized and well characterized in experiment, our predicted FiE to FE transition in synthetically We identify a fi rst-order, isosymmetric transition between a ferrielectric (FiE) and ferroelectric (FE) state in A -site ordered LaScO 3 /BiScO 3 and LaInO 3 / BiInO 3 superlattices. Such a previously unreported ferroic transition is driven by the easy switching of cation displacements without changing the overall polarization direction or crystallographic sym...

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Mapping the energy surface of PbTiO3in multidimensional electric-displacement space

Cited by 27 publications

References 24 publications

Electrostriction coefficient of ferroelectric materials from ab initio computation

Electrostriction coefficient of ferroelectric materials from ab initio computation

Room Temperature Electric‐Field Control of Magnetism in Layered Oxides with Cation Order

Piezoelectricity Across a Strain‐Induced Isosymmetric Ferri‐to‐Ferroelectric Transition

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