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CASTEP: ReferencingAndLogo

CASTEP Logo

The CASTEP logo should be used on slides and posters presenting calculations performed with CASTEP. The white on blue logo should be used where possible. Blue on white and black and white versions are also available. Images can be downloaded below in high-resolution png and vector pdf formats. CASTEP blue is R0 G66 B118, C100% M67% Y15% K 27%, #004276

Logo

download png logo (29Kb)    download pdf logo (789Kb)

Logo reverse colours

download png logo (29Kb)    download pdf logo (789Kb)

Logo black and white

download png logo (29Kb)    download pdf logo (789Kb)

The CASTEP developers Group are grateful to Miri Zilka for the design of the CASTEP logo.

Referencing

Note that CASTEP will write a *.bib file containing suitable references in a bibtex format at the end of run.

CASTEP

In all papers using CASTEP please cite: "First principles methods using CASTEP", Zeitschrift fuer Kristallographie 220(5-6) pp. 567-570 (2005) S. J. Clark, M. D. Segall, C. J. Pickard, P. J. Hasnip, M. J. Probert, K. Refson, M. C. Payne

NMR CASTEP

In all papers using NMR CASTEP please cite

"All-electron magnetic response with pseudopotentials: NMR chemical shifts", C. J. Pickard, F. Mauri; Physical Review B63 245101 (2001), and

"Calculation of NMR Chemical Shifts for extended systems using Ultrasoft Pseudopotentials", J. R. Yates, C. J. Pickard and F. Mauri Physical Review B76 024401 (2007)

For Electric Field Gradients cite:

"Accurate First Principles Prediction of 17O NMR Parameters in SiO2: Assignment of the Zeolite Ferrierite Spectrum" M. Profeta, F. Mauri and C. J. Pickard J. Am. Chem. Soc. 125 541 (2003)

For Spin-Spin (J) Couplings cite:

"A first principles theory of NMR J-coupling in solid-state systems" S.A. Joyce, J.R. Yates, C.J. Pickard, F. Mauri J. Chem. Phys. 127 204107 (2007) and

"Relativistic NMR J-coupling with ultrasoft pseudopotentials and the zeroth-order regular approximation" T.F.G. Green and J.R. Yates J. Chem. Phys. 140 234106 (2014)

Lattice Dynamics and E-field response

K. Refson, S. J. Clark and P. R. Tulip Variational density functional perturbation theory for dielectrics and lattice dynamics Phys. Rev. B 73(15), 155114 (2006)

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