First-Principles Study of Piezoelectricity in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi>PbTiO</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>

Sághi-Szabó, G.; Cohen, R. E.; Krakauer, Henry

doi:10.1103/physrevlett.80.4321

Cited by 241 publications

(162 citation statements)

References 25 publications

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“…In the linear regime, direct and converse piezoelectric tensors describe the polarization induced by strain and the strain induced by an external electric field, respectively; a simple connection exists between the two (e = d C or d = e S) via the elastic tensors. Piezoelectric constants can be decomposed into purely electronic "clamped-ion" and nuclear "internal-strain" contributions, where the latter measures the piezoelectric effect due to relaxation of the relative positions of atoms induced by strain 30,31 and is strongly affected by soft phonon modes. Given the high rigidity of graphene, the electronic term is here expected to dominate the response.…”

Section: Introductionmentioning

confidence: 99%

Inducing a Finite In-Plane Piezoelectricity in Graphene with Low Concentration of Inversion Symmetry-Breaking Defects

et al. 2015

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We show that a finite in-plane piezoelectricity can be induced in graphene by breaking its inversion center with any in-plane defect, in the limit of vanishing defect concentration. We first consider different patterns of BN-doped graphene sheets of D 3h symmetry, whose electronic and piezoelectric (dominated by the electronic rather than nuclear term) properties are characterized at the ab initio level of theory. We then consider other in-plane defects, such as holes of D 3h or C 2v point-symmetry, and confirm that a common limit value (for low defect concentration) of the piezoelectric response of graphene is obtained regardless of the particular chemical or physical nature of the defects (e 11 ≈ 4.5 × 10 −10 C/m and d 11 ≈ 1.5 pm/V for direct and * To whom correspondence should be addressed † Equipe de Chimie Physique, IPREM UMR5254, Université de Pau et des Pays de l'Adour, 64000 Pau, France ‡ Chemistry Department, Faculty of Science, Minia University, Minia 61519, Egypt ¶ Dipartimento di Chimica and Centre of Excellence NIS (Nanostructured Interfaces and Surfaces), Università di Torino, via Giuria 5, IT-10125 Torino (Italy) 1 converse piezoelectricity, respectively). This in-plane piezoelectric response of graphene is one-order of magnitude larger than the out-of-plane previously investigated one.

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Section: Introductionmentioning

confidence: 99%

Inducing a Finite In-Plane Piezoelectricity in Graphene with Low Concentration of Inversion Symmetry-Breaking Defects

et al. 2015

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“…However, the materials of most interest for technological applications are generally not the simple ABO 3 perovskites, but solid solutions with stoichiometric substitutions of A or B metal atoms. Examples include PZT (PbZr 1−x Ti x O 3 ), currently one of the most widely used ferroelectrics, and PZN (PbZn 1/3 Nb 2/3 O 3 ) and PMN (PbMg 1/3 Nb 2/3 O 3 ) and their solid solutions with PbTiO 3 , which have recently been shown to have enormous piezoelectric response in single-crystal form [5].…”

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confidence: 99%

Compositional Inversion Symmetry Breaking in Ferroelectric Perovskites

2000

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Ternary cubic perovskite compounds of the form A_(1/3)A'_(1/3)A''_(1/3)BO_3 and AB_(1/3)B'_(1/3)B''_(1/3)O_3, in which the differentiated cations form an alternating series of monolayers, are studied using first-principles methods. Such compounds are representative of a possible new class of materials in which ferroelectricity is perturbed by compositional breaking of inversion symmetry. For isovalent substitution on either sublattice, the ferroelectric double-well potential is found to persist, but becomes sufficiently asymmetric that minority domains may no longer survive. The strength of the symmetry breaking is enormously stronger for heterovalent substitution, so that the double-well behavior is completely destroyed. Possible means of tuning between these behaviors may allow for the optimization of resulting materials properties.Comment: 4 pages, two-column style with 3 postscript figures embedded. Uses REVTEX and epsf macros. Also available at http://www.physics.rutgers.edu/~dhv/preprints/index.html#sai_is

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“…The latter is preferred since the calculations scale more favorably with respect to the size of the unit cell due to the smaller number of perturbation equations to be solved. Details of the derivation of optimal and computable expressions for Equations (56), (57) and (58) above can be found in Refs. [35,34], [36] and [1], while work for analytical implementation of photoelasticity is in progress.…”

Section: Effects Of Geometric Distortions On Cell Dipole and Polarizamentioning

confidence: 99%

Response Properties of Periodic Materials Subjected to External Electric and Magnetic Fields

Maschio

Rérat

Springborg

2017

Frontiers of Quantum Chemistry

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The ab initio treatment of external field response in crystalline solids poses particular challenges, since the operator representing the external field must be reformulated so to be consistent with periodic boundary conditions. In this chapter, we review our recent work to formulate implementable working equations for polarizability and hyperpolarizabilities in solids, in the framework of a local (gaussian) basis set. This includes the combination of electric field response with geometrical distorsion, i.e. infrared and Raman intensities, as well as piezoelectricity. In addition, we outline a pathway for including magnetic fields in a consistent way, and speculate on future possible developments.

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First-Principles Study of Piezoelectricity inPbTiO3

Cited by 241 publications

References 25 publications

Inducing a Finite In-Plane Piezoelectricity in Graphene with Low Concentration of Inversion Symmetry-Breaking Defects

Inducing a Finite In-Plane Piezoelectricity in Graphene with Low Concentration of Inversion Symmetry-Breaking Defects

Compositional Inversion Symmetry Breaking in Ferroelectric Perovskites

Response Properties of Periodic Materials Subjected to External Electric and Magnetic Fields

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