c2x publications

The following publications have kindly cited the c2x paper.

• [Castep visualisation] Improvement of the thermodynamic properties of LiBH₄ by mechanical treatment for hydrogen storage applications: a DFT investigation A Assila et al. Int. J. Hydrogen Energy
• [Potential averaging for alignment] Structural and electronic properties of Si:TiO₂ interfaces from first principles Y Chang MSc thesis, University of Oxford (2023)
• [Crystal database to Castep conversion] Enhanced photoelectrochemical activity of CuWO₄ photoanode by yttrium doping S González-Poggini, B Sánchez and M Colet-Lagrille, J. Electrochem. Soc. 170 066512 (2023)
• [Densities from individual bands] Optical Engineering of Colour Centres in Diamond AR Kirkpatrick DPhil thesis, University of Oxford (2023)
• [Potential averaging for alignment] First-Principles Band Alignments at the Si:Anatase TiO₂ Interface Y Chang, JR Yates and CE Patrick ACS Omega (2023)
• [Quadrupole moments and Madelung energies from Castep] Pseudopotential contributions to the quadrupole moment in charged periodic systems MJ Rutter Phys. Rev. B 107 075133 (2023)
• [Spin density from Castep] Low-Dimensional Metal–Organic Magnets as a Route toward the S=2 Haldane Phase J Pitcairn, A Iliceto, L Cañadillas-Delgado, O Fabelo, C Liu, C Balz, A Weilhard, SP Argent, AJ Morris and MJ Cliffe, J. Am. Chem. Soc. 145 1783 (2023)
• [Castep post processing] Two-dimensional titanium carbide (MXene)-supported Pt₃Ti intermetallic compound catalysts for efficient room-temperature oxidative removal of gaseous formaldehyde, K Vikrant, H Yang, MW Chung, K-H Kim, F Dong, S Weon, C He and PM Heynderickx, Materials Today Nano 21 100283 (2023)
• [Charge density differences from Castep] Exploring the effect of layer spacing of graphene for lithium single-atom diffusion using first principles calculations, J Li, S Yang, X Zhang and C Zhang, Computational and Theoretical Chemistry 1217 113937 (2022)
• [Interface between Castep and XCrysden] Revealing solid electrolyte interphase formation through interface-sensitive Operando X-ray absorption spectroscopy, (supplementary information) JEN Swallow, MW Fraser, N-JH Kneusels et al., Nat. Commun. 13 6070 (2022)
• [Wavefunction extraction from Castep] Theoretical evaluation of the l-cysteine bridging ligand effect on the interfacial electron transfer behavior of C₃N₄ /CoP, X Zheng, Y Wang, Q Liu, S Ren, Q Gai, Z Li, Q Dong and Q Liu Eur. Phys. J. B 95 200 (2022)
• [Density of selected bands from Castep] Identification of Graphene Dispersion Agents through Molecular Fingerprints, SJ Goldie, MT Degiacomi, S Jiang, SJ Clark, V Erastova and KS Coleman, ACS Nano (2022)
• [Charge density from Castep] Understanding irradiation damage in high-temperature superconductors for fusion reactors using high resolution X-ray absorption spectroscopy, RJ Nicholls, S Diaz-Moreno, W Iliffe, Y Linden, T Mousavi, M Armini, M Danaie, CRM Grovenor and SC Speller, Commun. Mater. 3 52 (2002)
• [Charge density averaging] Theory of polar domains in moiré heterostructures, D Bennett, Phys Rev B 105 235455 (2022)
• [Input file conversion] Efficiently Computing Excitations of Complex Systems: Linear-Scaling Time-Dependent Embedded Mean-Field Theory in Implicit Solvent, JCA Prentice, J. Chem. Theory Comput. 18 1542 (2022)
• [Input file conversion] Taming the Inverse and Forward Problems in Density Functional Theory, ND Woods, PhD thesis, University of Cambridge (2022)
• [Calculation of electrostatic potentials] Vapor-Liquid-Solid Growth and Properties of One Dimensional PbO and PbO/SnO₂ Nanowires, N Kelaidis, M Zervos, N Lathiotakis, A Chroneos, E Tanasă and E Vasile Mater. Adv. 3 1695 (2022)
• [Fermi surface visualisation in XCrySDen from VASP] Tuning the thermoelectric properties of transition-metal oxide thin films and superlattices on the quantum scale B Geisler, P Yordanov, ME Gruner, B Keimer and R Pentcheva Physica Stat. Sol. B 259 2100270 (2022)
• [Building nanotubes, and for radial plots] Competing polar and nonpolar distortions and phase transitions in low-dimensional materials, D Bennett, PhD thesis, University of Cambridge (2021)
• [As an spglib interface] Navigating the Ti-C-O and Al-C-O ternary systems through theory-driven discovery, JR Nelson, RJ Needs and CJ Pickard Phys. Rev. Materials 5 123801 (2021)
• [General DFT file format conversion] Accelerating vibrational free energy calculations for anharmonic crystals, MS Johnson, PhD thesis, University of Cambridge (2021)
• [Castep/QE conversion and spglib interface] Novel methods to predict solid-state material properties, MJ Hutcheon, PhD thesis, University of Cambridge (2021)
• [Fermi surface visualisation in Fermisurfer from VASP] Competing energetic states in γ-Fe₂WO₆ with strong spin-charge-lattice coupling, M Sretenovic, S Okamoto, G Peiker, TX Tang, H Zhang, CQ Xu, TW Heitmann, Q Zhang, CR dela Cruz and X Ke Phys Rev B 104 134413 (2021)
• [Interface between Castep and Bader analysis codes] First-principles calculation on the deposition behavior of Li_xNa_y (x+y<=5) clusters during the hybrid storage of Li and Na atoms on graphene, D Shen, Y Liu, M Li, W Dong, F Yang, L Wang, S Yang and W Sun, Phys. Chem. Chem. Phys. 23 21817 (2021)
• [Supercell construction] Accurate and Efficient Computation of Optical Absorption Spectra of Molecular Crystals: The Case of the Polymorphs of ROY, JCA Prentice and AA Mostofi, J. Chem. Theory Comput. 17 5214 (2021)
• [Wavefunction and charge density visualisation in VESTA of Castep output] First-Principles Studies of Complex Oxide Materials, CP Koçer, PhD thesis, University of Cambridge (2021)
• [Castep to QE conversion, and symmetry determination with tolerance] Stability and superconductivity of light-atom systems under extreme pressure, AM Shipley, PhD thesis, University of Cambridge (2021)
• Study on the physical properties of Pm-3 m-Os₃X (X = V, Nb and Ta) under high pressure by first principles, R Yang, M Shi, F Wu, Q Wei, Y Zhou and M Xue, Applied Physics A 127 338 (2021)
• [Post hoc charged system corrections] Charged surfaces and slabs in periodic boundary conditions, MJ Rutter, Electron. Struct. 3 015002 (2021)
• [Building nanotubes, and for radial plots] Flexoelectric-like radial polarization of single-walled nanotubes from first-principles, D Bennett, Electron. Struct. 3 015001 (2021)
• [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.