C2x publications

The following publications have kindly cited the c2x paper.

• [1D average electrostatic potential calculation from Castep] Electronic properties of the Sn_1−xPb_xO alloy and band alignment of the SnO/PbO system: a DFT study, N Kelaidis, S Bousiadi, M Zervos, A Chroneos and NN Lathiotakis Sci. Rep. 10 16828 (2020)
• [Castep post-processing] Co-crystals, salts, and ionic co-crystals of ethanol and ammonia, AD Fortes ACS Earth and Space Chem. 4 1612 (2020)
• [Castep to QE conversion, and symmetry determination] Stability and superconductivity of lanthanum and yttrium decahydrides, AM Shipley, MJ Hutcheon, MS Johnson, RJ Needs and CJ Pickard Phys Rev B 101 224511 (2020)
• [Castep interface] Digestion mechanism and crystal simulation of roasted low-grade high-sulfur bauxite, H-F Wu, C-Y Chen, J-Q Li, Y-P Lan, L-Z Wang, B-L Quan and H-X Jin, Trans. Nonferrous Metals Soc. China 30 1662 (2020)
• [Castep spin density visualisation with Vesta] Cation disorder and lithium insertion mechanism of Wadsley-Roth crystallographic shear phases from first principles, CP Koçer, KJ Griffith, CP Grey and AJ Morris, J. Am. Chem. Soc 141 15121 (2019)
• [Input file conversions betweeen DFT codes] Computing the self-consistent field in Kohn–Sham density functional theory, ND Woods, MC Payne and PJ Hasnip J. Phys.: Condens. Matter 31 453001 (2019)
• [Post hoc dipole corrections] Molecules with dipoles in periodic boundary conditions in a tetragonal cell, MJ Rutter J. Phys.: Condens. Matter 31 335901 (2019)
• [Spin density extraction from Castep] First-principles study of localized and delocalized electronic states in crystallographic shear phases of niobium oxide, CP Koçer, KJ Griffith, CP Grey and AJ Morris, Phys Rev B 99 075151 (2019)
• [As an spglib interface] High-pressure CaF₂ revisited: a new high-temperature phase and the role of phonons in the search for superionic conductivity, JR Nelson, RJ Needs and CJ Pickard, Phys Rev B 98 224105 (2018)
• [Wavefunction and charge density extraction from Castep] First-principles structure prediction of extreme nanowires, JM Wynn, PhD thesis, University of Cambridge (2018)
• [For band parity analysis] Optical absorption driven by dynamical symmetry breaking in indium oxide, AJ Morris and B Monserrat, Phys Rev B 98 161203(R) (2018)

And, from the era when there was no paper to cite, and c2x was called check2xsf, the following still made explicit acknowledgement of it:

• [Castep spin density visualisation with XCrysDen] Simulation of high-entropy materials, G Anand, PhD thesis, University of Sheffield (2018)
• [For supercell construction] Lattice dynamics and electron-phonon coupling calculations using nondiagonal supercells JH Lloyd-Williams and B Monserrat, Phys Rev B 92 184301 (2015)
• [For 1D charge density extraction from Castep] Comparing electron-phonon coupling strength in diamond, silicon, and silicon carbide: First-principles study, B Monserrat and RJ Needs, Phys Rev B 89 214304 (2014)
• [For 3D charge density extraction from Castep] Ab initio electronic and geometrical structures of tripotassium-intercalated phenanthrene, PL de Andres, A Guijarro and JA Vergés, Phys Rev B 84 144501 (2011)
• [For visualisation with XCrysDen] Lithium oxygen termination as a negative electron affinity surface on diamond: a computational and photoemission study, TL Martin, PhD thesis, University of Bristol (2011)

Please also consider citing C2x: a tool for visualisation and input preparation for Castep and other electronic structure codes, MJ Rutter, Computer Physics Communications, 225 174-179 (2018) if you use c2x in your published work.