C. W. M. Castleton

Tuning LDA+U for electron localization and structure at oxygen vacancies in ceria

C. W. M. Castleton, Jolla Kullgren, Kersti Hermansson · The Journal of Chemical Physics · 2007 · 377 citations · Full text

Natural Sciences, Materials Science, Physics +15

Managing the supercell approximation for charged defects in semiconductors: Finite-size scaling, charge correction factors, the band-gap problem, and the<i>ab initio</i>dielectric constant

C. W. M. Castleton, Anders Höglund, S. Mirbt · Physical Review B · 2006 · 200 citations · Full text

Natural Sciences, Materials Engineering, Materials Science +17

Density functional theory calculations of defect energies using supercells

C. W. M. Castleton, Anders Höglund, S. Mirbt · Modelling and Simulation in Materials Science and Engineering · 2009 · 81 citations

Natural Sciences, Materials Science, Physics +17

B3LYP calculations of cerium oxides

Jolla Kullgren, C. W. M. Castleton, Carsten Müller et al. · The Journal of Chemical Physics · 2010 · 77 citations · Full text

Natural Sciences, Chemistry, Materials Science +17

Finite-size scaling as a cure for supercell approximation errors in calculations of neutral native defects in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi mathvariant="normal">InP</mml:mi></mml:mrow></mml:math>

C. W. M. Castleton, S. Mirbt · Physical Review B · 2004 · 73 citations · Full text

Natural Sciences, Materials Science, Physics +16