C. W. M. Castleton
Nottingham Trent University
32 Papers
81 Citations
C. W. M. Castleton is an academic researcher from Nottingham Trent University. The author has contributed to research in topics: Hubbard model & Density functional theory. The author has an hindex of 16, co-authored 32 publications. Previous affiliations of C. W. M. Castleton include Mid Sweden University & Uppsala University.
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Papers
Tuning LDA+U for electron localization and structure at oxygen vacancies in ceria
TL;DR: The real space structure and the electronic structure (particularly Ce4f electron localization) of oxygen vacancies in CeO(2) (ceria) as a function of U in density functional theory studies with the rotationally invariant forms of the LDA+U and GGA+U functionals are examined.
Resonant soft x-ray scattering investigation of orbital and magnetic ordering in La0.5Sr1.5MnO4
Stuart Wilkins,Stuart Wilkins,N. Stojić,T. A. W. Beale,Nadia Binggeli,C. W. M. Castleton,C. W. M. Castleton,Peter Bencok,D. Prabhakaran,Andrew T. Boothroyd,Peter D. Hatton,M. Altarelli,M. Altarelli +12 more
TL;DR: In this paper, resonant x-ray scattering data of the orbital and magnetic ordering at low temperatures at the Mn L-2,L-3 edges in La 0.5Sr1.5MnO4.
Cu-doped ceria : oxygen vacancy formation made easy
Zhansheng Lu,Zhansheng Lu,Zongxian Yang,Bingling He,C. W. M. Castleton,C. W. M. Castleton,Kersti Hermansson,Kersti Hermansson +7 more
TL;DR: In this paper, the first oxygen vacancy in Cu-doped ceria forms almost spontaneously and the second vacancy is also easily created, and the Cu dopant is in the form Cu(+II), and prefers to be 4-coordinated in a close planar structure.
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Optimal parametrisation of the Pariser Parr Pople Model for benzene and biphenyl
TL;DR: In this article, a parametrisation of the Pariser-Parr-Pople model of π-conjugated systems was obtained for benzene, biphenyl and poly(para-phenylene).
58
Point defects on the (110) surfaces of InP, InAs, and InSb : A comparison with bulk
Andreas Höglund,C. W. M. Castleton,Mats Göthelid,Börje Johansson,Börje Johansson,Susanne Mirbt +5 more
TL;DR: The basic properties of point defects, such as local geometries, positions of charge-transfer levels, and formation energies, have been calculated using density-functional theory, both in the bulk...