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Modeling Localized Defects in Ionic Materials Using Mott‐Littleton and Embedded Quantum Cluster Methodology
Author(s) -
Grimes Robin W.,
Catlow C. Richard A.
Publication year - 1990
Publication title -
journal of the american ceramic society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.9
H-Index - 196
eISSN - 1551-2916
pISSN - 0002-7820
DOI - 10.1111/j.1151-2916.1990.tb06446.x
Subject(s) - ionic bonding , quantum , cluster (spacecraft) , lattice (music) , coupled cluster , quantum chemical , relaxation (psychology) , embedding , statistical physics , physics , materials science , chemical physics , computer science , ion , quantum mechanics , molecule , social psychology , psychology , artificial intelligence , acoustics , programming language
Embedded quantum cluster and Mott‐Littleton techniques are used to study defects in MgO, UO 2 , and FeO. Through these calculations we illustrate the importance of lattice relaxation and provide evidence that the quantum cluster methodology is both compatible with and complementary to a Born‐like ionic model. We discuss the limitations of both methods. Within the Mott‐Littleton framework we consider the derivation of effective pair potentials, region sizes, and the application to complex systems. For embedded quantum cluster calculations we investigate basis sets and discuss effective embedding procedures.