Phil's Publications

This is a more-or-less complete list of my publications to date.

• “Confined magnon dispersion in ferromagnetic and antiferromagnetic thin films in a second quantization approach: The case of Fe and NiO”, Julio Cesar A. do Nascimento, Adam Kerrigan, Stuart Cavill, Demie Kepaptsoglou, Quentin Ramasse, Phil J. Hasnip and Vlado K. Lazarov, Physical Review B 110(2), 024410 (2024)
• “Nanoscale Si fishbone structures for manipulating heat transport using phononic resonators for thermoelectric applications”, James Lees, Ben Durham, Christopher Reardon, Martha Anderson-Taylor, Matt Probert, Philip Hasnip and Sarah Thompson, Physica Scripta 90(9), 095928 (2023)
• “Cr₂AlN and the search for the highest temperature superconductor in the M2AX family”, E. Karaca, PJP Byrne, PJ Hasnip and MIJ Probert, Scientific Reports 13(1), 6576 (2023)
• “Prediction of phonon-mediated superconductivity in new Ti-based M₂AX phases”, E. Karaca, PJP Byrne, PJ Hasnip and MIJ Probert, Scientific Reports 12(1), 13198 (2022)
• “Significant improvement of the Seebeck coefficient of Fe2VAl with antisite defects”, Julio Cesar A. do Nascimento, Adam Kerrigan, Philip J. Hasnip and Vlado K. Lazarov, Materials Today Communications 31(27), 103510 (2022)
• “Materials and Molecular Modeling at the Exascale”, Thomas W. Keal, Alin-Marin Elena, Alexey A. Sokol, Karen Stoneham, Matt I. J. Probert, Clotilde S. Cucinotta, David J. Willock, Andrew J. Logsdail, Andrea Zen, Phil J. Hasnip, Ian J. Bush, Matthew Watkins, Dario Alfe, Chris-Kriton Skylaris, Basile F. E. Curchod, Qiong Cai and Scott M. Woodley, Computing in Science and Engineering 24(1), 36-45 (Jan-Feb 2022)
• “Portable Acceleration of Materials Modeling Software: CASTEP, GPUs and OpenACC”, Matthew Smith, Arjen Tamerus and Phil Hasnip, Computing in Science and Engineering 24(1), 46-55 (Jan-Feb 2022)
• “Electron-Phonon Interaction and Superconductivity in Hexagonal Ternary Carbides Nb₂AC (A: Al, S, Ge, As and Sn)”, Ertugrul Karaca, Peter Byrne, Philip Hasnip, H M Tutuncu and Matt Probert, Electronic Structure 3, 045001 (2021)
• “Modification of the van der Waals interaction at the Bi₂Te₃ and Ge(111) interface”, Kenji Nawa, Demie Kepaptsoglou, Arsham Ghasemi, Philip Hasnip, Guillermo Bárcena-González, Giuseppe Nicotra, Pedro L Galindo, Quentin M Ramasse, Kohji Nakamura, Susannah C Speller, Balati Kuerbanjiang, Thorsten Hesjed and, Vlado K Lazarov, Phys. Rev. Materials 5, 024203 (2021)
• “Effective modelling of the Seebeck coefficient of Fe₂VAl”, Genadi Naydenov, Philip Hasnip, Vlado Lazarov and Matt Probert, J. Phys: Cond. Matter 32, 125401 (2020)
• “Simultaneous Prediction of the Magnetic and Crystal Structure of Materials Using a Genetic Algorithm”, Edward J. Higgins, Phil J. Hasnip and Matt I.J. Probert, Crystals. 439 (2019)
• “Off-the-shelf DFT-DISPersion methods: Are they now ‘on-trend’ for organic molecular crystals?”, Dawn Geatches, Ian Rosbottom, Richard L. Marchese Robinson, Peter Byrne, Phil Hasnip, Matt I. J. Probert, Dominik Jochym, Andrew Maloney and Kevin J. Roberts, J. Chem. Phys. 151, 044106 (2019)
• “Computing the Self-Consistent Field in Kohn-Sham Density Functional Theory”, Nick Woods, Mike Payne and Philip Hasnip, J. Phys: Cond. Matter 31, 453001 (2019)
• “Huge power factor in p-type half-Heusler alloys NbFeSb and TaFeSb”, Genadi Naydenov, Philip Hasnip, Vlado Lazarov and Matt Probert, J. Phys. Mater. 2, 035002 (2019)
• “Correlation between spin transport signal and Heusler/semiconductor interface quality in lateral spin-valve devices”, B. Kuerbanjiang, Y. Fujita, M. Yamada, S. Yamada, A. M. Sanchez, P. J. Hasnip, A. Ghasemi, D. Kepaptsoglou, G. Bell, K. Sawano, K. Hamaya and V. K. Lazarov, Phys. Rev. B 98, 115304 (2018).
• “Many-body renormalization of forces in f-electron materials”, Evgeny Plekhanov, Phil Hasnip, Vincent Sacksteder, Matt Probert, Stewart J. Clark, Keith Refson and Cedric Weber, Phys. Rev. B 98, 075129 (2018).
• “DL_MG: A parallel multigrid Poisson and Poisson-Boltzmann solver for electronic structure calculations in vacuum and solution”, James C Womack, Lucian Anton, Jacek Dziedzic, Philip James Hasnip, Matthew Ian James Probert and Chris-Kriton Skylaris, Journal of Chemical Theory and Computation 14 (3), 1412 (2018).
• “Structure of naturally hydrated ferrihydrite revealed through neutron diffraction and first-principles modeling”, Helen F. Chappell, William Thom, Daniel T. Bowron, Nuno Faria, Philip J. Hasnip and Jonathan J. Powell, Phys. Rev. Materials 1, 036002 (2017).
• “Experimental and density functional study of Mn doped Bi₂Te₃ topological insulator”, A. Ghasemi, D. Kepaptsoglou, A. I. Figueroa, G. A. Naydenov, P. J. Hasnip, M. I. J. Probert, Q. Ramasse, G. van der Laan, T. Hesjedal and V. K. Lazarov, APL Mater. 4 (12) (2016).
• “Realisation of magnetically and atomically abrupt half-metal/semiconductor interface: Co₂FeSi_0.5Al_0.5/Ge(111)”, Zlatko Nedelkoski, Balati Kuerbanjiang, Stephanie E. Glover, Ana M. Sanchez, Demie Kepaptsoglou, Arsham Ghasemi, Christopher W. Burrows, Shinya Yamada, Kohei Hamaya, Quentin M. Ramasse, Philip J. Hasnip, Thomas Hase, Gavin R. Bell, Atsufumi Hirohata and Vlado K. Lazarov, Sci. Rep. 6, 37282 (2016).
• “Controlling the half-metallicity of Heusler/Si(111) interfaces by a monolayer of Si-Co-Si”, Zlatko Nedelkoski, Demie Kepaptsoglou, Arsham Ghasemi, Balati Kuerbanjiang, Philip J. Hasnip, Shinya Yamada, Kohei Hamaya, Quentin M. Ramasse, Atsufumi Hirohata and Vlado K. Lazarov, J. Phys.: Condens. Matter 28, 395003 (2016).
• “The role of chemical structure on the magnetic and electronic properties of Co₂FeAl_0.5Si_0.5/Si(111) interface”, Balati Kuerbanjiang, Zlatko Nedelkoski, Demie Kepaptsoglou, Arsham Ghasemi, Stephanie E. Glover, Shinya Yamada, Thomas Saerbeck, Quentin M. Ramasse, Philip J. Hasnip, Thomas P. A. Hase, Gavin R. Bell, Kohei Hamaya, Atsufumi Hirohata and Vlado K. Lazarov, Appl. Phys. Lett. 108, 172412 (2016).
• “Reproducibility in density functional theory calculations of solids”, Kurt Lejaeghere, Gustav Bihlmayer, Torbjörn Björkman, Peter Blaha, Stefan Blügel, Volker Blum, Damien Caliste, Ivano E. Castelli, Stewart J. Clark, Andrea Dal Corso, Stefano de Gironcoli, Thierry Deutsch, John Kay Dewhurst, Igor Di Marco, Claudia Draxl, Marcin Dułak, Olle Eriksson, José A. Flores-Livas, Kevin F. Garrity, Luigi Genovese, Paolo Giannozzi, Matteo Giantomassi, Stefan Goedecker, Xavier Gonze, Oscar Grånäs, E. K. U. Gross, Andris Gulans, François Gygi, D. R. Hamann, Phil J. Hasnip, N. A. W. Holzwarth, Diana Iuşan, Dominik B. Jochym, François Jollet, Daniel Jones, Georg Kresse, Klaus Koepernik, Emine Küçükbenli, Yaroslav O. Kvashnin, Inka L. M. Locht, Sven Lubeck, Martijn Marsman, Nicola Marzari, Ulrike Nitzsche, Lars Nordström, Taisuke Ozaki, Lorenzo Paulatto, Chris J. Pickard, Ward Poelmans, Matt I. J. Probert, Keith Refson, Manuel Richter, Gian-Marco Rignanese, Santanu Saha, Matthias Scheffler, Martin Schlipf, Karlheinz Schwarz, Sangeeta Sharma, Francesca Tavazza, Patrik Thunström, Alexandre Tkatchenko, Marc Torrent, David Vanderbilt, Michiel J. van Setten, Veronique Van Speybroeck, John M. Wills, Jonathan R. Yates, Guo-Xu Zhang and Stefaan Cottenier, Science 351 (6280) (2016).
• “The effect of atomic structure on interface spin-polarization of half-metallic spin valves: Co₂MnSi/Ag epitaxial interfaces”, Zlatko Nedelkoski, Philip J. Hasnip, Ana M. Sanchez, Balati Kuerbanjiang, Edward Higgins, Mikihiko Oogane, Atsufumi Hirohata, Gavin R. Bell and Vlado K. Lazarov, Appl. Phys. Lett. 107, 212404 (2015).
• “Theoretical study of core-loss electron energy-loss spectroscopy at graphene nanoribbon edges”, Nobuyuki Fujita, Philip Hasnip, Matt Probert and Jun Yuan, J. Phys. Condens. Matter 27, 305301 (2015).
• “Correlations between atomic structure and giant magnetoresistance ratio in Co₂(Fe,Mn)Si spin valves”, L. Lari, K. Yoshida, P. L. Galindo, J. Sato, J. Sizeland, D. Gilks, G.M. Uddin, Z. Nedelkoski, P.J. Hasnip, A. Hirohata, M. Oogane, Y. Ando and V. K. Lazarov, J. Phys. D: Appl. Phys. 47, 322003 (2014).
• “B2 Atomic Disorder in Co₂Fe_xMn_1-xSi Heusler Alloys”, Philip Hasnip, C. H. Loach, J. H. Smith, M. I. J. Probert, Daniel Gilks, James Sizeland, Kenta Yoshida, M. Oogane, Atsufumi Hirohata, V. K. Lazarov, Journal of the Magnetics Society of Japan 38(2-2), 50-55 (2014).
• “Nano-thin films of Ge on GaAs: preparation and properties”, V. F. Mitin, P. M. Lytvyn, V. V. Kholevchuk, L. A. Matveeva, E. Yu. Kolyadina, E. F. Venger, V. K. Lazarov, P. J. Hasnip, I. E. Kotenko, V. V. Mitin, Proceeding of the 2nd International Conference on Nanotechnology: Fundamentals and Applications (2014).
• “The Effect of Cobalt-Sublattice Disorder on Spin Polarisation in Co₂Fe_xMn_1−xSi Heusler Alloys”, Philip J. Hasnip, Christian H. Loach, Joseph H. Smith, Matthew I. J. Probert, Daniel Gilks, James Sizeland, Leonardo Lari, James Sagar, Kenta Yoshida, Mikihiko Oogane, Atsufumi Hirohata and Vlado K. Lazarov, Materials 7(3), 1473-1482 (2014).
• “Density functional theory in the solid state”, Philip J. Hasnip, Keith Refson, Matt I. J. Probert, Jonathan R. Yates, Stewart J. Clark and Chris J. Pickard, Phil. Trans. R. Soc. A 372, 20130270 (2014).
• “Exchange coupling and magnetic anisotropy at Fe/FePt interfaces”, C.J. Aas, P.J. Hasnip, R. Cuadrado, E.M. Plotnikova, L. Szunyogh, L. Udvardi, and R.W. Chantrell, Phys. Rev. B 88, 174409 (2013).
• “Ab initio studies of disorder in the full Heusler alloy Co₂Fe_xMn_1-xSi”, P.J. Hasnip, J.H. Smith and V.K. Lazarov, J. Appl. Phys. 113, 17B106 (2013).
• “The effect of MgO(111) interlayer on the interface phase stability and structure of BaFe₁₂O₁₉/SiC(0001)”, V.K. Lazarov, P.J. Hasnip, Z. Cai, K. Yoshida and K.S. Ziemer, J. Appl. Phys. 111, 07A515 (2012).
• “Tailoring the electrical properties of Ge/GaAs by film deposition rate and preparation of fully compensated Ge films”, V.F. Mitin, V.K. Lazarov, P.M. Lytvyn, P.J. Hasnip, V.V. Kholevchuk, L.A. Matveeva, E.Yu. Kolyadina, I.E. Kotenko, V.V. Mitin and E.F. Venger, Phys. Rev. B 84, 125316 (2011).
• “Nano-thin films of Ge on GaAs: preparation and properties”, V. F. Mitin, P. M. Lytvyn, V. V. Kholevchuk, L. A. Matveeva, E. Yu. Kolyadina, E. F. Venger, V. K. Lazarov, P. J. Hasnip, I. E. Kotenko, V. V. Mitin, Proceeding of the 2nd International Conference on Nanotechnology: Fundamentals and Applications (2011).
• “Dynamically Stabilized Growth of Polar Oxides: The Case of MgO(111)”, Vlado K. Lazarov, Zhuhua Cai, Kenta Yoshida, K. Honglian L. Zhang, M. Weinert, Katherine S. Ziemer and Philip J. Hasnip, Phys. Rev. Lett., 107, 056101 (2011).
• “Growth and interface phase stability of Barium Hexaferrite films on SiC(0001)”, V.K. Lazarov, P.J. Hasnip, Z. Cai, K. Yoshida and K.S. Ziemer, J. Appl. Phys. 109, 07E520 (2011).
• “The effect of film and interface structure on transport properties of current-perpendicular-to-plane Heusler spin valves”, V.K. Lazarov, K. Yoshida, J.Sato, P.J. Hasnip, M. Oogane, A. Hirohata and Y. Ando, Appl. Phys. Lett. 98, 242508 (2011).
• “TEM Analysis of Pulse Laser Deposited BaFe₁₂O₁₉ Films on SiC”, V.K. Lazarov, Z. Cai, K. Yoshida, P. Hasnip and K.S. Ziemer, Microscopy and Microanalysis, 16, 1232-1233 (2010), Cambridge University Press.
• “Structural analysis of PLD and MBE grown BaFe₁₂O₁₉ films on SiC”, V.K. Lazarov, Z. Cai, K. Yoshida, P. Hasnip and K.S. Ziemer, AMTC Lett. Vol. 2 (2010).
• “Electronic Spectroscopy in CASTEP -- an Implementation of Hybrid-Time-Dependent Density Functional Theory”, D.B. Jochym, K. Refson, L. Bernasconi, S.J. Clark and P.J. Hasnip, Computational Science and Engineering Frontiers (2010) 31-33.
• “Electron and vibrational spectroscopies using DFT, plane waves and pseudopotentials: CASTEP implementation”, V. Milman, K. Refson, S.J. Clark, C.J. Pickard, J.R. Yates, S.P. Gao, P.J. Hasnip, M.I.J. Probert, A. Perlov, M.D. Segall, Journal of Molecular Structure: THEOCHEM 954 (1-3) 22-35 (2010).
• “Band Parallelism in CASTEP: Scaling to More Than 1000 Cores”, K. Refson, M. Plummer, P.J. Hasnip and M.I.J. Probert, Computational Science and Engineering Frontiers (2009) 32-35.
• “First Principles Calculation of Carbon-Carbon Interactions in Ferritic Iron”, J.W. Chen, P.J. Hasnip and H.K.D.H. Bhadeshia, Proc. Int. Conf. Interstitially Alloyed Steels (2008).
• “Band Parallelism in CASTEP: Scaling to More Than 1000 Cores” P.J. Hasnip, M.I.J. Probert, K. Refson, M. Plummer, M. Ashworth, Proc. CUG (2008).
• “Electronic energy minimisation with ultrasoft pseudopotentials”, P.J. Hasnip and C.J. Pickard, Comp. Phys. Comm., 174, 24-29 (2006).
• “General Aspects of Materials Modelling”, P.J. Hasnip and P.D. Bristowe, in Introduction to Materials Modelling, Z.H. Barber (Ed), Maney Publishing (2005).
• “Advanced Atomistic Modelling”, P.J. Hasnip, in Introduction to Materials Modelling, Z.H. Barber (Ed), Maney Publishing (2005).
• “First principles methods using CASTEP”, Stewart J. Clark, Matthew D. Segall, Chris J. Pickard, Phil J. Hasnip, Matt I.J. Probert. Keith Refson and Mike C. Payne, Z. Kristallogr. 220, 567-570 (2005).
• “First-principles simulation: ideas, illustrations and the CASTEP code”, M. D. Segall, P. L. D. Lindan, M. J. Probert, C. J. Pickard, P. J. Hasnip, S. J. Clark, M. C. Payne, J. Phys.: Condens. Matter 14, 2717 (2002).

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