Ab initio hybrid DFT calculations of BaTiO                         3                         , PbTiO                         3                         , SrZrO                         3                          and PbZrO                         3                          (111) surfaces

Roberts I. Eglitis

doi:10.1016/j.apsusc.2015.08.010

Ab initio hybrid DFT calculations of BaTiO ₃ , PbTiO ₃ , SrZrO ₃ and PbZrO ₃ (111) surfaces

Roberts I. Eglitis^*

^*Corresponding author for this work

Laboratory of Computer Modeling of Electronic Structure of Solids, Institute of Solid State Physics

Research output: Contribution to journal › Article › peer-review

89 Citations (Scopus)

Abstract

The results of ab initio calculations for polar BaTiO ₃ , PbTiO ₃ , SrZrO ₃ and PbZrO ₃ (111) surfaces using the CRYSTAL code are presented. By means of the hybrid B3LYP approach, the surface relaxation has been calculated for two possible B (B = Ti or Zr) or AO ₃ (A = Ba, Pb or Sr) BaTiO ₃ , PbTiO ₃ , SrZrO ₃ and PbZrO ₃ (111) surface terminations. According to performed B3LYP calculations, all atoms of the first surface layer, for both terminations, relax inwards. The only exception is a small outward relaxation of the PbO ₃ -terminated PbTiO ₃ (111) surface upper layer Pb atom. B3LYP calculated surface energies for BaO ₃ , PbO ₃ , SrO ₃ and PbO ₃ -terminated BaTiO ₃ , PbTiO ₃ , SrZrO ₃ and PbZrO ₃ (111) surfaces are considerably larger than the surface energies for Ti (Zr)-terminated (111) surfaces. Performed B3LYP calculations indicate a considerable increase of Ti-O (Zr-O) chemical bond covalency near the BaTiO ₃ , PbTiO ₃ , SrZrO ₃ and PbZrO ₃ (111) surface relative to the BaTiO ₃ , PbTiO ₃ , SrZrO ₃ and PbZrO ₃ bulk. Calculated band gaps at the Γ-point near the PbTiO ₃ , SrZrO ₃ and PbZrO ₃ (111) surfaces are reduced, but near BaTiO ₃ (111) surfaces increased, with respect to the BaTiO ₃ , PbTiO ₃ , SrZrO ₃ and PbZrO ₃ bulk band gap at the Γ-point values.

Original language	English
Pages (from-to)	556-562
Number of pages	7
Journal	Applied Surface Science
Volume	358
DOIs	https://doi.org/10.1016/j.apsusc.2015.08.010
Publication status	Published - 15 Dec 2015

Keywords

(111) surfaces
Ab initio calculations
B3LYP
BaTiO
PbTiO
PbZrO
SrZrO

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10.1016/j.apsusc.2015.08.010

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Eglitis, R. I. (2015). Ab initio hybrid DFT calculations of BaTiO ₃ , PbTiO ₃ , SrZrO ₃ and PbZrO ₃ (111) surfaces Applied Surface Science, 358, 556-562. https://doi.org/10.1016/j.apsusc.2015.08.010

Eglitis, Roberts I. / Ab initio hybrid DFT calculations of BaTiO ₃ , PbTiO ₃ , SrZrO ₃ and PbZrO ₃ (111) surfaces In: Applied Surface Science. 2015 ; Vol. 358. pp. 556-562.

@article{6b3c4ac7295e4919bf987fada9c4a246,

title = " Ab initio hybrid DFT calculations of BaTiO 3 , PbTiO 3 , SrZrO 3 and PbZrO 3 (111) surfaces ",

abstract = " The results of ab initio calculations for polar BaTiO 3 , PbTiO 3 , SrZrO 3 and PbZrO 3 (111) surfaces using the CRYSTAL code are presented. By means of the hybrid B3LYP approach, the surface relaxation has been calculated for two possible B (B = Ti or Zr) or AO 3 (A = Ba, Pb or Sr) BaTiO 3 , PbTiO 3 , SrZrO 3 and PbZrO 3 (111) surface terminations. According to performed B3LYP calculations, all atoms of the first surface layer, for both terminations, relax inwards. The only exception is a small outward relaxation of the PbO 3 -terminated PbTiO 3 (111) surface upper layer Pb atom. B3LYP calculated surface energies for BaO 3 , PbO 3 , SrO 3 and PbO 3 -terminated BaTiO 3 , PbTiO 3 , SrZrO 3 and PbZrO 3 (111) surfaces are considerably larger than the surface energies for Ti (Zr)-terminated (111) surfaces. Performed B3LYP calculations indicate a considerable increase of Ti-O (Zr-O) chemical bond covalency near the BaTiO 3 , PbTiO 3 , SrZrO 3 and PbZrO 3 (111) surface relative to the BaTiO 3 , PbTiO 3 , SrZrO 3 and PbZrO 3 bulk. Calculated band gaps at the Γ-point near the PbTiO 3 , SrZrO 3 and PbZrO 3 (111) surfaces are reduced, but near BaTiO 3 (111) surfaces increased, with respect to the BaTiO 3 , PbTiO 3 , SrZrO 3 and PbZrO 3 bulk band gap at the Γ-point values.",

keywords = "(111) surfaces, Ab initio calculations, B3LYP, BaTiO, PbTiO, PbZrO, SrZrO",

author = "Eglitis, \{Roberts I.\}",

year = "2015",

month = dec,

day = "15",

doi = "10.1016/j.apsusc.2015.08.010",

language = "English",

volume = "358",

pages = "556--562",

journal = "Applied Surface Science",

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Eglitis, RI 2015, ' Ab initio hybrid DFT calculations of BaTiO ₃ , PbTiO ₃ , SrZrO ₃ and PbZrO ₃ (111) surfaces ', Applied Surface Science, vol. 358, pp. 556-562. https://doi.org/10.1016/j.apsusc.2015.08.010

Ab initio hybrid DFT calculations of BaTiO ₃ , PbTiO ₃ , SrZrO ₃ and PbZrO ₃ (111) surfaces . / Eglitis, Roberts I.
In: Applied Surface Science, Vol. 358, 15.12.2015, p. 556-562.

Research output: Contribution to journal › Article › peer-review

TY - JOUR

T1 - Ab initio hybrid DFT calculations of BaTiO 3 , PbTiO 3 , SrZrO 3 and PbZrO 3 (111) surfaces

AU - Eglitis, Roberts I.

PY - 2015/12/15

Y1 - 2015/12/15

N2 - The results of ab initio calculations for polar BaTiO 3 , PbTiO 3 , SrZrO 3 and PbZrO 3 (111) surfaces using the CRYSTAL code are presented. By means of the hybrid B3LYP approach, the surface relaxation has been calculated for two possible B (B = Ti or Zr) or AO 3 (A = Ba, Pb or Sr) BaTiO 3 , PbTiO 3 , SrZrO 3 and PbZrO 3 (111) surface terminations. According to performed B3LYP calculations, all atoms of the first surface layer, for both terminations, relax inwards. The only exception is a small outward relaxation of the PbO 3 -terminated PbTiO 3 (111) surface upper layer Pb atom. B3LYP calculated surface energies for BaO 3 , PbO 3 , SrO 3 and PbO 3 -terminated BaTiO 3 , PbTiO 3 , SrZrO 3 and PbZrO 3 (111) surfaces are considerably larger than the surface energies for Ti (Zr)-terminated (111) surfaces. Performed B3LYP calculations indicate a considerable increase of Ti-O (Zr-O) chemical bond covalency near the BaTiO 3 , PbTiO 3 , SrZrO 3 and PbZrO 3 (111) surface relative to the BaTiO 3 , PbTiO 3 , SrZrO 3 and PbZrO 3 bulk. Calculated band gaps at the Γ-point near the PbTiO 3 , SrZrO 3 and PbZrO 3 (111) surfaces are reduced, but near BaTiO 3 (111) surfaces increased, with respect to the BaTiO 3 , PbTiO 3 , SrZrO 3 and PbZrO 3 bulk band gap at the Γ-point values.

AB - The results of ab initio calculations for polar BaTiO 3 , PbTiO 3 , SrZrO 3 and PbZrO 3 (111) surfaces using the CRYSTAL code are presented. By means of the hybrid B3LYP approach, the surface relaxation has been calculated for two possible B (B = Ti or Zr) or AO 3 (A = Ba, Pb or Sr) BaTiO 3 , PbTiO 3 , SrZrO 3 and PbZrO 3 (111) surface terminations. According to performed B3LYP calculations, all atoms of the first surface layer, for both terminations, relax inwards. The only exception is a small outward relaxation of the PbO 3 -terminated PbTiO 3 (111) surface upper layer Pb atom. B3LYP calculated surface energies for BaO 3 , PbO 3 , SrO 3 and PbO 3 -terminated BaTiO 3 , PbTiO 3 , SrZrO 3 and PbZrO 3 (111) surfaces are considerably larger than the surface energies for Ti (Zr)-terminated (111) surfaces. Performed B3LYP calculations indicate a considerable increase of Ti-O (Zr-O) chemical bond covalency near the BaTiO 3 , PbTiO 3 , SrZrO 3 and PbZrO 3 (111) surface relative to the BaTiO 3 , PbTiO 3 , SrZrO 3 and PbZrO 3 bulk. Calculated band gaps at the Γ-point near the PbTiO 3 , SrZrO 3 and PbZrO 3 (111) surfaces are reduced, but near BaTiO 3 (111) surfaces increased, with respect to the BaTiO 3 , PbTiO 3 , SrZrO 3 and PbZrO 3 bulk band gap at the Γ-point values.

KW - (111) surfaces

KW - Ab initio calculations

KW - B3LYP

KW - BaTiO

KW - PbTiO

KW - PbZrO

KW - SrZrO

UR - https://www.scopus.com/pages/publications/84939208412

U2 - 10.1016/j.apsusc.2015.08.010

DO - 10.1016/j.apsusc.2015.08.010

M3 - Article

AN - SCOPUS:84939208412

SN - 0169-4332

VL - 358

SP - 556

EP - 562

JO - Applied Surface Science

JF - Applied Surface Science

ER -

Eglitis RI. Ab initio hybrid DFT calculations of BaTiO ₃ , PbTiO ₃ , SrZrO ₃ and PbZrO ₃ (111) surfaces Applied Surface Science. 2015 Dec 15;358:556-562. doi: 10.1016/j.apsusc.2015.08.010

Ab initio hybrid DFT calculations of BaTiO ₃ , PbTiO ₃ , SrZrO ₃ and PbZrO ₃ (111) surfaces

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Keywords

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