First-principles calculations of SrZrO3 (001) surfaces

R. I. Eglitis

doi:10.1080/10584587.2011.570593

First-principles calculations of SrZrO₃ (001) surfaces

R. 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 › Conference article › peer-review

4 Citations (Scopus)

Abstract

The results of calculations of surface relaxations, rumplings, and charge distribution for the SrZrO₃ (001) surface using ab initio code CRYSTAL and a hybrid description of exchange and correlation are presented. Both SrO and ZrO₂ terminations of the SrZrO₃ (001) surface are considered. On the (001) surfaces all upper and third layer atoms relax inward, while outward relaxations of all atoms in the second layer are found with the sole exception of SrO-terminated SrZrO₃ (001) surface second layer O atom. Calculated surface rumpling for the SrO-terminated SrZrO₃ (001) surface 6.77% of the lattice constant is by a factor of ten larger than the surface rumpling for the ZrO₂-terminated SrZrO₃ (001) surface 0.72% of ao. A considerable increase in the Zr-O chemical bond covalency near the SrZrO₃ (001) surface as compared to the bulk is predicted.

Original language	English
Pages (from-to)	26-31
Number of pages	6
Journal	Integrated Ferroelectrics
Volume	123
Issue number	1
DOIs	https://doi.org/10.1080/10584587.2011.570593
Publication status	Published - 2011
Event	Annual International Conference "Functional Materials and Nanotechnologies", FM and NT-2010 - Riga, Latvia Duration: 16 Mar 2010 → 19 Mar 2010

Keywords

Ab initio calculations
SrZrO
surface structure

OECD Field of Science

2.5 Materials Engineering

Access to Document

10.1080/10584587.2011.570593

Cite this

@article{d8c0e2aa88a9469bb9ec3eec1318576e,

title = "First-principles calculations of SrZrO3 (001) surfaces",

abstract = "The results of calculations of surface relaxations, rumplings, and charge distribution for the SrZrO3 (001) surface using ab initio code CRYSTAL and a hybrid description of exchange and correlation are presented. Both SrO and ZrO2 terminations of the SrZrO3 (001) surface are considered. On the (001) surfaces all upper and third layer atoms relax inward, while outward relaxations of all atoms in the second layer are found with the sole exception of SrO-terminated SrZrO3 (001) surface second layer O atom. Calculated surface rumpling for the SrO-terminated SrZrO3 (001) surface 6.77\% of the lattice constant is by a factor of ten larger than the surface rumpling for the ZrO2-terminated SrZrO3 (001) surface 0.72\% of ao. A considerable increase in the Zr-O chemical bond covalency near the SrZrO3 (001) surface as compared to the bulk is predicted.",

keywords = "Ab initio calculations, SrZrO, surface structure",

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

year = "2011",

doi = "10.1080/10584587.2011.570593",

language = "English",

volume = "123",

pages = "26--31",

journal = "Integrated Ferroelectrics",

issn = "1058-4587",

publisher = "Taylor and Francis Ltd.",

number = "1",

note = "Annual International Conference {"}Functional Materials and Nanotechnologies{"}, FM and NT-2010 ; Conference date: 16-03-2010 Through 19-03-2010",

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TY - JOUR

T1 - First-principles calculations of SrZrO3 (001) surfaces

AU - Eglitis, R. I.

PY - 2011

Y1 - 2011

N2 - The results of calculations of surface relaxations, rumplings, and charge distribution for the SrZrO3 (001) surface using ab initio code CRYSTAL and a hybrid description of exchange and correlation are presented. Both SrO and ZrO2 terminations of the SrZrO3 (001) surface are considered. On the (001) surfaces all upper and third layer atoms relax inward, while outward relaxations of all atoms in the second layer are found with the sole exception of SrO-terminated SrZrO3 (001) surface second layer O atom. Calculated surface rumpling for the SrO-terminated SrZrO3 (001) surface 6.77% of the lattice constant is by a factor of ten larger than the surface rumpling for the ZrO2-terminated SrZrO3 (001) surface 0.72% of ao. A considerable increase in the Zr-O chemical bond covalency near the SrZrO3 (001) surface as compared to the bulk is predicted.

AB - The results of calculations of surface relaxations, rumplings, and charge distribution for the SrZrO3 (001) surface using ab initio code CRYSTAL and a hybrid description of exchange and correlation are presented. Both SrO and ZrO2 terminations of the SrZrO3 (001) surface are considered. On the (001) surfaces all upper and third layer atoms relax inward, while outward relaxations of all atoms in the second layer are found with the sole exception of SrO-terminated SrZrO3 (001) surface second layer O atom. Calculated surface rumpling for the SrO-terminated SrZrO3 (001) surface 6.77% of the lattice constant is by a factor of ten larger than the surface rumpling for the ZrO2-terminated SrZrO3 (001) surface 0.72% of ao. A considerable increase in the Zr-O chemical bond covalency near the SrZrO3 (001) surface as compared to the bulk is predicted.

KW - Ab initio calculations

KW - SrZrO

KW - surface structure

UR - https://www.scopus.com/pages/publications/79961178160

U2 - 10.1080/10584587.2011.570593

DO - 10.1080/10584587.2011.570593

M3 - Conference article

AN - SCOPUS:79961178160

SN - 1058-4587

VL - 123

SP - 26

EP - 31

JO - Integrated Ferroelectrics

JF - Integrated Ferroelectrics

IS - 1

T2 - Annual International Conference "Functional Materials and Nanotechnologies", FM and NT-2010

Y2 - 16 March 2010 through 19 March 2010

ER -