Hartree-Fock studies of surface properties of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">BaTiO</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>

Fu, Liang; Yaschenko, E.; Resca, Lorenzo; Resta, Raffaele

doi:10.1103/physrevb.60.2697

Cited by 70 publications

(54 citation statements)

References 13 publications

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“…In practice, these fields may be calculated, for example, from unit cell averages of the electrostatic potential and the charge density. 6 However, we will see that for slabs with only 7-9 atomic layers, the applicability of this approach has its limitations.…”

Section: Electrical Boundary Conditionsmentioning

confidence: 99%

Ab initiostudy ofBaTiO3andPbTiO3surfaces in external ele

2001

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For the ferroelectric perovskite compounds BaTiO3 and PbTiO3, we have studied the effects of external electric fields on the structural properties of the (001) surfaces. The field-induced changes in the surface interlayer spacings and bucklings have been calculated using a first-principles ultrasoftpseudopotential approach, and the change of the polarization and the ferroelectric distortions in the surface layers have been obtained. The surfaces are represented by periodically repeated slabs, and an external dipole layer is included in the vacuum region of the supercells to control the electric field normal to the surfaces. The influence of the electrical boundary conditions on the ferroelectric properties of the slabs is discussed. In the case of a vanishing internal electric field, our study indicates that even very thin slabs can show a ferroelectric instability.

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Section: Electrical Boundary Conditionsmentioning

confidence: 99%

Ab initiostudy ofBaTiO3andPbTiO3surfaces in external ele

2001

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“…We will then show that, by combining results from both Berry-phase calculations and supercell calculations, one has access to the theoretical value of the electronic dielectric constant ε ∞ [11]. It is well known that LDA overestimates the value of ε ∞ in any material, whereas it has been only guessed that HF underestimates it, since no calculation was previously available, for any material.…”

Section: Introductionmentioning

confidence: 99%

Hartree-Fock studies of the ferroelectric perovskites

Fu¹,

Yaschenko²,

Resca³

et al. 1998

AIP Conference Proceedings

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Abstract. Within an ab-initio HF scheme, we use both Berry-phase calculations and supercell calculations in order to compute the dynamical charges for lattice dynamics and the electronic dielectric constant for KNbO 3 and BaTiO 3 . Comparison with experimental data indicates that HF provides a description of the electronic properties of this material whose accuracy is of the same order as the LDA one. There are however significant differences between the two sets of results, whose origin is scrutinized. Motivated by the study of surface and domain-boundary properties, we also present some results for BaTiO 3 slabs, including both genuinely isolated and periodically repeated slabs with different terminations. The capability of dealing with a genuinely isolated slab is a virtue of the localized-basis implementation adopted here. We demonstrate, amongst other things, the nontrivial dynamical-charge neutrality of BaTiO 3 [001] surfaces.

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“…Recently, several ab initio [11][12][13][14][15][16][17] and shell model (SM) [18][19][20] studies were published for the (100) surface of BaTiOs and SrTiOs crystals. Here we perform much more detailed SM studies for both crystals with different terminations, supported by ab initio calculations.…”

Section: Introductionmentioning

confidence: 99%

First principles and semi-empirical calculations of atomic and electronic structure for the (100) and (110) perovskite surfaces

Heifets¹,

Eglitis²,

Kotomin³

et al. 2001

AIP Conference Proceedings

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Abstract. We present and discuss results of the calculations for BaTiO 3 and SrTiO 3 surface relaxation with different terminations using a semi-empirical shell model (SM) as well as ab initio methods based on Hartree-Fock (HF) and Density Functional Theory (DFT) formalisms. Using the SM, the positions of atoms in 16 near-surf ace layers placed atop a slab of rigid ions are optimized. This permits us determination of surface rumpling and surface-induced dipole moments (polarization) for different terminations of the (100) and (110) surfaces. We also compare results of the ab initio calculations based on both HF with the DFT-type electron correlation corrections, several DFT with different exchange-correlation functionals, and hybrid exchange techniques. Our SM results for the (100) surfaces are in a good agreement with both our ab initio calculations and LEED experiments. For the (110) surfaces Otermination is predicted to be the lowest in energy.

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Hartree-Fock studies of surface properties ofBaTiO3

Cited by 70 publications

References 13 publications

Ab initiostudy ofBaTiO3andPbTiO3surfaces in external ele

Ab initiostudy ofBaTiO3andPbTiO3surfaces in external ele

Hartree-Fock studies of the ferroelectric perovskites

First principles and semi-empirical calculations of atomic and electronic structure for the (100) and (110) perovskite surfaces

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