Radiation defects in complex perovskite solid solutions

M. M. Kuklja; E. A. Kotomin; O. Sharia; Yu A. Mastrikov; J. Maier

doi:10.1016/j.nimb.2013.08.068

Radiation defects in complex perovskite solid solutions

M. M. Kuklja^*
, E. A. Kotomin
, O. Sharia
, Yu A. Mastrikov
, J. Maier

^*Corresponding author for this work

Laboratory of Kinetics in Self-Organizing Systems, Institute of Solid State Physics

University of Maryland, College Park
Max Planck Institute for Solid State Research

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

2 Citations (Scopus)

Abstract

First principles density functional theory (DFT) based modeling is performed to explore formation energies of a series of point cation and oxygen defects, Frenkel and Schottky disorder, as well as structural disorder in Ba_1-xSr_xCo_1-yFe _yO_3-δ (BSCF) perovskite solid solutions. The results are compared with previous studies on a prototype SrTiO₃ perovskite. It is shown that BSCF permits accommodation of a high concentration of defects and cation clusters but not antisite defects.

Original language	English
Pages (from-to)	243-246
Number of pages	4
Journal	Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms
Volume	326
DOIs	https://doi.org/10.1016/j.nimb.2013.08.068
Publication status	Published - 1 May 2014

Keywords

Antisite defects
Clustering effect
First principles calculations
Frenkel and Schottky disorder
Solid solutions

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10.1016/j.nimb.2013.08.068

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abstract = "First principles density functional theory (DFT) based modeling is performed to explore formation energies of a series of point cation and oxygen defects, Frenkel and Schottky disorder, as well as structural disorder in Ba1-xSrxCo1-yFe yO3-δ (BSCF) perovskite solid solutions. The results are compared with previous studies on a prototype SrTiO3 perovskite. It is shown that BSCF permits accommodation of a high concentration of defects and cation clusters but not antisite defects.",

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T1 - Radiation defects in complex perovskite solid solutions

AU - Kuklja, M. M.

AU - Kotomin, E. A.

AU - Sharia, O.

AU - Mastrikov, Yu A.

AU - Maier, J.

PY - 2014/5/1

Y1 - 2014/5/1

N2 - First principles density functional theory (DFT) based modeling is performed to explore formation energies of a series of point cation and oxygen defects, Frenkel and Schottky disorder, as well as structural disorder in Ba1-xSrxCo1-yFe yO3-δ (BSCF) perovskite solid solutions. The results are compared with previous studies on a prototype SrTiO3 perovskite. It is shown that BSCF permits accommodation of a high concentration of defects and cation clusters but not antisite defects.

AB - First principles density functional theory (DFT) based modeling is performed to explore formation energies of a series of point cation and oxygen defects, Frenkel and Schottky disorder, as well as structural disorder in Ba1-xSrxCo1-yFe yO3-δ (BSCF) perovskite solid solutions. The results are compared with previous studies on a prototype SrTiO3 perovskite. It is shown that BSCF permits accommodation of a high concentration of defects and cation clusters but not antisite defects.

KW - Antisite defects

KW - Clustering effect

KW - First principles calculations

KW - Frenkel and Schottky disorder

KW - Solid solutions

UR - https://www.scopus.com/pages/publications/84899429737

U2 - 10.1016/j.nimb.2013.08.068

DO - 10.1016/j.nimb.2013.08.068

M3 - Article

AN - SCOPUS:84899429737

SN - 0168-583X

VL - 326

SP - 243

EP - 246

JO - Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms

JF - Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms

ER -

Radiation defects in complex perovskite solid solutions

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Keywords

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