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Publications using OptaDOS

  1. Electronic Structure Modification of Ion Implanted Graphene: The Spectroscopic Signatures of p- and n-Type Doping emie Kepaptsoglou, Trevor P. Hardcastle, Che R. Seabourne, Ursel Bangert, Recep Zan, Julian Alexander Amani, Hans Hofsäss, Rebecca J. Nicholls, Rik M. D. Brydson, Andrew J. Scott, and Quentin M. Ramasse [ACS Nano 9, (11) 11398-11407, (2015).

  2. Synthesis, characterization and theoretical studies of nonlinear optical crystal Sr2B5O9(OH)·H2O Fangyuan Zhang, Fangfang Zhang, Jing Qun, Shilie Pan, Zhihua Yang and Dianzeng Jia [Phys. Chem. Chem. Phys 17, 10489-10496, (2015).

  3. Segregation of alloying elements to intrinsic and extrinsic stacking faults in γ′-Ni3Al via first principles calculations N.C. Eurich and P.D. Bristowe [Scripta Materialia 102, 87, (2015).

  4. How the Surface Structure Determines the Properties of CuH Elliot Bennett, Thomas Wilson, Patrick J. Murphy, Keith Refson, Alex C. Hannon, Silvia Imberti, Samantha K. Callear, Gregory A. Chass, and Stewart F. Parker [Inorg. Chem. 54, 2213, (2015).

  5. Light Metals on Oxygen-Terminated Diamond (100): Structure and Electronic Properties Kane M. O’Donnell, Tomas L. Martin, and Neil L. Allan [Chem. Mater ASAP (2015)]

  6. Calcium peroxide from ambient to high pressures J. R. Nelson, R. J. Needs and C. J. Pickard, [Phys. Chem. Chem. Phys. ASAP (2015)]

  7. The Near Edge Structure of Hexagonal Boron Nitride Nicholas L. McDougall, Rebecca J. Nicholls, Jim G. Partridge and Dougal G. McCulloch [Microscopy and Microanalysis 20, 04, 1053, (2014)]

  8. Structure and electronic properties of mixed (a + c) dislocation cores in GaN M. K. Horton, S. L. Rhode and M. A. Moram[J. App. Phys. 116, 063710, (2014)]

  9. The Effect of Cobalt-Sublattice Disorder on Spin Polarisation in Co2FexMn1−xSi Heusler Alloys., Hasnip, P.J.; Loach, C.H.; Smith, J.H.; Probert, M.I.J.; Gilks, D.; Sizeland, J.; Lari, L.; Sagar, J.; Yoshida, K.; Oogane, M.; Hirohata, A.; Lazarov, V.K., [Materials 7, 1473 (2014)]

  10. OptaDOS: A Tool for Obtaining Density of States, Core-loss and Optical Spectra from Electronic Structure Codes, Andrew J. Morris, Rebecca J. Nicholls, Chris J. Pickard and Jonathan R. Yates, [Comp. Phys. Comm. 185, 5, 1477,(2014)]

  11. Probing the Bonding in Nitrogen-Doped Graphene Using Electron Energy Loss Spectroscopy R. J. Nicholls, A. T. Murdock, J. Tsang, J. Britton, T. J. Pennycook, A. Koos, P. D. Nellist, N. Grobert and J. R. Yates, [ACS Nano, 7, 7145 (2013)]

  12. Lithiation of silicon via lithium Zintl-defect complexes from first principles Andrew J. Morris, R. J. Needs, Elodie Salager, C. P. Grey, and Chris J. Pickard, [Phys. Rev. B 87, 174108, (2013)][arχiv]

  13. Ab initio studies of disorder in the full Heusler alloy Co2FexMn1-xxSi, P. J. Hasnip, J. H. Smith and V. K. Lazarov, [J. App. Phys. 113 17B106 (2013)]

  14. OptaDOS - a new tool for EELS calculations R. J. Nicholls, A. J. Morris, C. J. Pickard and J. R. Yates, [J. Phys.: Conf. Ser. 371 012062 (2012)]

  15. Density functional theory study of phase IV of solid hydrogen C. J. Pickard, M Martinez Canales and R. J. Needs, [Phys. Rev. B 85, 214114 (2012)]

  16. OptaDOS's predecessor LinDOS Made available free to academic community. Cited as "LinDOS Version 1.0 User Manual", A. J. Morris and C. J. Pickard, University College London, 2010. as used in

  17. [Phys. Rev. B 82, 224106 (2010)]
  18. [Phys. Rev. B 84, 174110 (2011)]
  19. [eprint arXiv:1112.2636v1]
  20. [Phys. Rev. Lett. 108, 045704 (2012)]
  21. [Phys. Rev. Lett. 108, 045503 (2012)]