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

^*Šī darba korespondējošais autors

Pašorganizēto sistēmu kinētikas laboratorija, Cietvielu fizikas institūts

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

Zinātniskās darbības rezultāts: Devums žurnālam › Zinātniskais raksts (žurnālā) › koleģiāli recenzēts

2 Atsauces (Scopus)

Kopsavilkums

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.

Oriģinālvaloda	Angļu
Lapas (no-līdz)	243-246
Lapu skaits	4
Žurnāls	Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms
Sējums	326
DOIs	https://doi.org/10.1016/j.nimb.2013.08.068
Publikācijas statuss	Publicēts - 1 maijs 2014

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title = "Radiation defects in complex perovskite solid solutions",

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.",

keywords = "Antisite defects, Clustering effect, First principles calculations, Frenkel and Schottky disorder, Solid solutions",

author = "Kuklja, \{M. M.\} and Kotomin, \{E. A.\} and O. Sharia and Mastrikov, \{Yu A.\} and J. Maier",

year = "2014",

month = may,

day = "1",

doi = "10.1016/j.nimb.2013.08.068",

language = "English",

volume = "326",

pages = "243--246",

journal = "Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms",

issn = "0168-583X",

publisher = "Elsevier B.V.",

}

Radiation defects in complex perovskite solid solutions. / Kuklja, M. M.; Kotomin, E. A.; Sharia, O. u.c.
(gadā): Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms, Sēj. 326, 01.05.2014, lpp. 243-246.

Zinātniskās darbības rezultāts: Devums žurnālam › Zinātniskais raksts (žurnālā) › koleģiāli recenzēts

TY - JOUR

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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