Atomistic study of surface polarization in superconducting perovskites

David Fuks; Simon Dorfman; Eugene Heifets; Eugene Kotomin; Alex Gordon

Atomistic study of surface polarization in superconducting perovskites

David Fuks, Simon Dorfman, Eugene Heifets, Eugene Kotomin, Alex Gordon

Department of Materials Engineering

Research output: Contribution to journal › Conference article › peer-review

2 Scopus citations

Abstract

We simulated the surface relaxation of the cubic perovskite paraelectric SrTiO₃ crystal. The atomic positions in ten near-surface layers placed into the electrostatic field of the remainder of the crystal were calculated. Two-dimensional, periodic slab model was combined with the pair potentials treated in terms of the shell-model. Our calculations show that Ti⁺⁴, Sr⁺² and O^-2 ions shift differently from their crystal sites. This leads to a creation of a dipole moment near the surface which might give the paraelectric crystal the ferroelectric properties.

Original language	English
Pages (from-to)	305-310
Number of pages	6
Journal	Materials Research Society Symposium - Proceedings
Volume	440
State	Published - 1 Dec 1997
Event	Proceedings of the 1996 MRS Fall Symposium - Boston, MA, USA Duration: 2 Dec 1996 → 5 Dec 1996

ASJC Scopus subject areas

General Materials Science
Condensed Matter Physics
Mechanics of Materials
Mechanical Engineering

Cite this

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title = "Atomistic study of surface polarization in superconducting perovskites",

abstract = "We simulated the surface relaxation of the cubic perovskite paraelectric SrTiO3 crystal. The atomic positions in ten near-surface layers placed into the electrostatic field of the remainder of the crystal were calculated. Two-dimensional, periodic slab model was combined with the pair potentials treated in terms of the shell-model. Our calculations show that Ti+4, Sr+2 and O-2 ions shift differently from their crystal sites. This leads to a creation of a dipole moment near the surface which might give the paraelectric crystal the ferroelectric properties.",

author = "David Fuks and Simon Dorfman and Eugene Heifets and Eugene Kotomin and Alex Gordon",

year = "1997",

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language = "English",

volume = "440",

pages = "305--310",

journal = "Materials Research Society Symposium - Proceedings",

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publisher = "Materials Research Society",

note = "Proceedings of the 1996 MRS Fall Symposium ; Conference date: 02-12-1996 Through 05-12-1996",

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T1 - Atomistic study of surface polarization in superconducting perovskites

AU - Fuks, David

AU - Dorfman, Simon

AU - Heifets, Eugene

AU - Kotomin, Eugene

AU - Gordon, Alex

PY - 1997/12/1

Y1 - 1997/12/1

N2 - We simulated the surface relaxation of the cubic perovskite paraelectric SrTiO3 crystal. The atomic positions in ten near-surface layers placed into the electrostatic field of the remainder of the crystal were calculated. Two-dimensional, periodic slab model was combined with the pair potentials treated in terms of the shell-model. Our calculations show that Ti+4, Sr+2 and O-2 ions shift differently from their crystal sites. This leads to a creation of a dipole moment near the surface which might give the paraelectric crystal the ferroelectric properties.

AB - We simulated the surface relaxation of the cubic perovskite paraelectric SrTiO3 crystal. The atomic positions in ten near-surface layers placed into the electrostatic field of the remainder of the crystal were calculated. Two-dimensional, periodic slab model was combined with the pair potentials treated in terms of the shell-model. Our calculations show that Ti+4, Sr+2 and O-2 ions shift differently from their crystal sites. This leads to a creation of a dipole moment near the surface which might give the paraelectric crystal the ferroelectric properties.

UR - http://www.scopus.com/inward/record.url?scp=0031334675&partnerID=8YFLogxK

M3 - Conference article

AN - SCOPUS:0031334675

SN - 0272-9172

VL - 440

SP - 305

EP - 310

JO - Materials Research Society Symposium - Proceedings

JF - Materials Research Society Symposium - Proceedings

T2 - Proceedings of the 1996 MRS Fall Symposium

Y2 - 2 December 1996 through 5 December 1996

ER -

Atomistic study of surface polarization in superconducting perovskites

Abstract

ASJC Scopus subject areas

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