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General relationships for isovalent cation substitution into oxides with the rocksalt structure

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General relationships for isovalent cation substitution into oxides with the rocksalt structure. / Murphy, S. T.; Lu, H.; Grimes, R. W.
In: Journal of physics and chemistry of solids, Vol. 71, No. 5, 05.2010, p. 735-738.

Research output: Contribution to Journal/Magazine › Journal article › peer-review

Harvard

Murphy, ST, Lu, H & Grimes, RW 2010, 'General relationships for isovalent cation substitution into oxides with the rocksalt structure', Journal of physics and chemistry of solids, vol. 71, no. 5, pp. 735-738. https://doi.org/10.1016/j.jpcs.2010.01.011

APA

Murphy, S. T., Lu, H., & Grimes, R. W. (2010). General relationships for isovalent cation substitution into oxides with the rocksalt structure. Journal of physics and chemistry of solids, 71(5), 735-738. https://doi.org/10.1016/j.jpcs.2010.01.011

Vancouver

Murphy ST, Lu H, Grimes RW. General relationships for isovalent cation substitution into oxides with the rocksalt structure. Journal of physics and chemistry of solids. 2010 May;71(5):735-738. doi: 10.1016/j.jpcs.2010.01.011

Author

Murphy, S. T. ; Lu, H. ; Grimes, R. W. / General relationships for isovalent cation substitution into oxides with the rocksalt structure. In: Journal of physics and chemistry of solids. 2010 ; Vol. 71, No. 5. pp. 735-738.

Bibtex

@article{bed0bbd4a8df476495c30d4736275f05,
title = "General relationships for isovalent cation substitution into oxides with the rocksalt structure",
abstract = "Isovalent cation substitution into rocksalt oxides, MO, has been investigated using atomistic simulation. A strain related parameter, c, is established that relates the size of a substitutional cation to the host lattice ion for which it has been substituted. This has allowed us to identify relationships between solution energy, defect volume and a strain parameter, which are general for any rocksalt oxide host lattice and as such are predictive for any combination of a divalent cation and rocksalt host lattice. (C) 2010 Elsevier Ltd. All rights reserved.",
keywords = "Oxides, Ab initio calculations, Point defects, POLARIZABILITY",
author = "Murphy, {S. T.} and H. Lu and Grimes, {R. W.}",
year = "2010",
month = may,
doi = "10.1016/j.jpcs.2010.01.011",
language = "English",
volume = "71",
pages = "735--738",
journal = "Journal of physics and chemistry of solids",
issn = "0022-3697",
publisher = "PERGAMON-ELSEVIER SCIENCE LTD",
number = "5",

}

RIS

TY - JOUR

T1 - General relationships for isovalent cation substitution into oxides with the rocksalt structure

AU - Murphy, S. T.

AU - Lu, H.

AU - Grimes, R. W.

PY - 2010/5

Y1 - 2010/5

N2 - Isovalent cation substitution into rocksalt oxides, MO, has been investigated using atomistic simulation. A strain related parameter, c, is established that relates the size of a substitutional cation to the host lattice ion for which it has been substituted. This has allowed us to identify relationships between solution energy, defect volume and a strain parameter, which are general for any rocksalt oxide host lattice and as such are predictive for any combination of a divalent cation and rocksalt host lattice. (C) 2010 Elsevier Ltd. All rights reserved.

AB - Isovalent cation substitution into rocksalt oxides, MO, has been investigated using atomistic simulation. A strain related parameter, c, is established that relates the size of a substitutional cation to the host lattice ion for which it has been substituted. This has allowed us to identify relationships between solution energy, defect volume and a strain parameter, which are general for any rocksalt oxide host lattice and as such are predictive for any combination of a divalent cation and rocksalt host lattice. (C) 2010 Elsevier Ltd. All rights reserved.

KW - Oxides

KW - Ab initio calculations

KW - Point defects

KW - POLARIZABILITY

U2 - 10.1016/j.jpcs.2010.01.011

DO - 10.1016/j.jpcs.2010.01.011

M3 - Journal article

VL - 71

SP - 735

EP - 738

JO - Journal of physics and chemistry of solids

JF - Journal of physics and chemistry of solids

SN - 0022-3697

IS - 5

ER -