All Stories

  1. Addressing hypersensitivity in density functional theory for reliable machine learning

    Article • npj Computational Materials, June 2026, Springer Science + Business Media

    Dr Philip J Hasnip

  2. Atomic-scale observation of vacancy ordering in magnetite nanoparticles

    Article • Ultramicroscopy, April 2026, Elsevier

    Dr Philip J Hasnip

  3. Acceleration of the CASINO quantum Monte Carlo software using graphics processing units and OpenACC

    Article • Computer Physics Communications, February 2026, Elsevier

    Dr Philip J Hasnip

  4. Probing magnons with high-energy electrons: theoretical insights into spin and charge scattering in STEM-EELS

    Article • New Journal of Physics, November 2025, Institute of Physics Publishing

    Dr Philip J Hasnip

  5. Polar oxide/semiconductor heterojunction: MgO (111)/SiC (0001)

    Article • Applied Physics Letters, September 2025, American Institute of Physics

    Dr Philip J Hasnip

  6. Beating the egg-box effect in plane-wave DFT simulations

    Article • Electronic Structure, May 2025, Institute of Physics Publishing

    Dr Philip J Hasnip

  7. Superconductivity in ordered Li–Al–B compounds

    Article • Scientific Reports, January 2025, Springer Science + Business Media

    Dr Philip J Hasnip

  8. Acceleration of the Casino Quantum Monte Carlo Software Using Graphics Processing Units and Openacc

    Article • January 2025, Elsevier

    Dr Philip J Hasnip

  9. Confined magnon dispersion in ferromagnetic and antiferromagnetic thin films in a second quantization approach: The case of Fe and NiO

    Article • Physical Review B, July 2024, American Physical Society (APS)

    Dr Philip J Hasnip

  10. Nanoscale Si fishbone structures for manipulating heat transport using phononic resonators for thermoelectric applications

    Article • Physica Scripta, August 2023, Institute of Physics Publishing

    Dr Philip J Hasnip

  11. Cr$$_2$$AlN and the search for the highest temperature superconductor in the M$$_2$$AX family

    Article • Scientific Reports, April 2023, Springer Science + Business Media

    Dr Philip J Hasnip

  12. Prediction of phonon-mediated superconductivity in new Ti-based M$$_2$$AX phases

    Article • Scientific Reports, August 2022, Springer Science + Business Media

    Dr Philip J Hasnip

  13. STEM Analysis of Vacancies in Magnetite Nanoparticles

    Article • Microscopy and Microanalysis, August 2022, Oxford University Press (OUP)

    Dr Philip J Hasnip

  14. Significant improvement of the Seebeck coefficient of Fe2VAl with antisite defects

    Article • Materials Today Communications, June 2022, Elsevier

    Dr Philip J Hasnip

  15. Materials and Molecular Modeling at the Exascale

    Article • Computing in Science & Engineering, January 2022, Institute of Electrical & Electronics Engineers (IEEE)

    Dr Philip J Hasnip

  16. Portable Acceleration of Materials Modeling Software: CASTEP, GPUs, and OpenACC

    Article • Computing in Science & Engineering, January 2022, Institute of Electrical & Electronics Engineers (IEEE)

    Dr Philip J Hasnip

  17. Electron–phonon interaction and superconductivity in hexagonal ternary carbides Nb2 AC (A: Al, S, Ge, As and Sn)

    Article • Electronic Structure, October 2021, Institute of Physics Publishing

    Dr Philip J Hasnip

  18. Modification of the van der Waals interaction at the Bi2Te3

    Article • Physical Review Materials, February 2021, American Physical Society (APS)

    Dr Philip J Hasnip

  19. Effective modelling of the Seebeck coefficient of Fe2VAl

    Article • Journal of Physics Condensed Matter, December 2019, Institute of Physics Publishing

    Dr Philip J Hasnip

  20. Simultaneous Prediction of the Magnetic and Crystal Structure of Materials Using a Genetic Algorithm

    Article • Crystals, August 2019, MDPI AG

    Dr Philip J Hasnip

  21. Computing the self-consistent field in Kohn–Sham density functional theory

    Article • Journal of Physics Condensed Matter, August 2019, Institute of Physics Publishing

    Dr Philip J Hasnip

  22. Off-the-shelf DFT-DISPersion methods: Are they now “on-trend” for organic molecular crystals?

    Article • The Journal of Chemical Physics, July 2019, American Institute of Physics

    Dr Philip J Hasnip, Dr Matthew I J Probert, Dawn Geatches

  23. Huge power factor in p-type half-Heusler alloys NbFeSb and TaFeSb

    Article • Journal of Physics Materials, June 2019, Institute of Physics Publishing

    Dr Philip J Hasnip

  24. Correlation between spin transport signal and Heusler/semiconductor interface quality in lateral spin-valve devices

    Article • September 2018, American Physical Society (APS)

    Dr Philip J Hasnip

  25. Many-body renormalization of forces in f -electron materials

    Article • August 2018, American Physical Society (APS)

    Dr Philip J Hasnip

  26. DL_MG: A Parallel Multigrid Poisson and Poisson–Boltzmann Solver for Electronic Structure Calculations in Vacuum and Solution

    Article • Journal of Chemical Theory and Computation, February 2018, American Chemical Society (ACS)

    Dr Philip J Hasnip

  27. Structure of naturally hydrated ferrihydrite revealed through neutron diffraction and first-principles modeling

    Article • Physical Review Materials, August 2017, American Physical Society (APS)

    Dr Philip J Hasnip

  28. Experimental and density functional study of Mn doped Bi2Te3 topological insulator

    Article • APL Materials, December 2016, American Institute of Physics

    Dr Philip J Hasnip

  29. Realisation of magnetically and atomically abrupt half-metal/semiconductor interface: Co2FeSi0.5Al0.5/Ge(111)

    Article • Scientific Reports, November 2016, Springer Science + Business Media

    Professor Atsufumi Hirohata, Dr Philip J Hasnip

  30. Controlling the half-metallicity of Heusler/Si(1 1 1) interfaces by a monolayer of Si–Co–Si

    Article • Journal of Physics Condensed Matter, August 2016, Institute of Physics Publishing

    Professor Atsufumi Hirohata, Dr Philip J Hasnip

  31. The role of chemical structure on the magnetic and electronic properties of Co2FeAl0.5Si0.5/Si(111) interface

    Article • Applied Physics Letters, April 2016, American Institute of Physics

    Professor Atsufumi Hirohata, Dr Philip J Hasnip

  32. Reproducibility in density functional theory calculations of solids

    Article • Science, March 2016, American Association for the Advancement of Science

    Dr Philip J Hasnip

  33. The effect of atomic structure on interface spin-polarization of half-metallic spin valves: Co2MnSi/Ag epitaxial interfaces

    Article • Applied Physics Letters, November 2015, American Institute of Physics

    Professor Atsufumi Hirohata, Dr Philip J Hasnip

  34. Theoretical EELS of GNR edges

    Article • Journal of Physics Condensed Matter, July 2015, Institute of Physics Publishing

    Dr Matthew I J Probert, Dr Philip J Hasnip

  35. Correlations between atomic structure and giant magnetoresistance ratio in Co2(Fe,Mn)Si spin valves

    Article • Journal of Physics D Applied Physics, July 2014, Institute of Physics Publishing

    Professor Atsufumi Hirohata, Dr Philip J Hasnip

  36. The Effect of Cobalt-Sublattice Disorder on Spin Polarisation in Co2FexMn1−xSi Heusler Alloys

    Article • Materials, February 2014, MDPI AG

    Professor Atsufumi Hirohata, Dr Philip J Hasnip

  37. Density functional theory in the solid state

    Article • Philosophical Transactions of the Royal Society A Mathematical Physical and Engineering Sciences, February 2014, Royal Society Publishing

    Dr Philip J Hasnip

  38. Exchange coupling and magnetic anisotropy at Fe/FePt interfaces

    Article • Physical Review B, November 2013, American Physical Society (APS)

    Dr Philip J Hasnip

  39. Ab initio studies of disorder in the full Heusler alloy Co2FexMn1−xSi

    Article • Journal of Applied Physics, April 2013, American Institute of Physics

    Dr Philip J Hasnip

  40. The effect of MgO(111) interlayer on the interface phase stability and structure of BaFe12O19/SiC(0001)

    Article • Journal of Applied Physics, February 2012, American Institute of Physics

    Dr Philip J Hasnip

  41. Tailoring the electrical properties of Ge/GaAs by film deposition rate and preparation of fully compensated Ge films

    Article • Physical Review B, September 2011, American Physical Society (APS)

    Dr Philip J Hasnip, PhD Vadim F Mitin

  42. Dynamically Stabilized Growth of Polar Oxides: The Case of MgO(111)

    Article • Physical Review Letters, July 2011, American Physical Society (APS)

    Dr Philip J Hasnip

  43. The effect of film and interface structure on the transport properties of Heusler based current-perpendicular-to-plane spin valves

    Article • Applied Physics Letters, June 2011, American Institute of Physics

    Professor Atsufumi Hirohata, Dr Philip J Hasnip

  44. Growth and interface phase stability of barium hexaferrite films on SiC(0001)

    Article • Journal of Applied Physics, April 2011, American Institute of Physics

    Dr Philip J Hasnip

  45. A fast, stable method for density functional simulations of nanostructures

    Article • Journal of Physics Conference Series, March 2011, Institute of Physics Publishing

    Dr Philip J Hasnip

  46. Electron and vibrational spectroscopies using DFT, plane waves and pseudopotentials: CASTEP implementation

    Article • Journal of Molecular Structure THEOCHEM, August 2010, Elsevier

    Dr Philip J Hasnip

  47. TEM Analysis of Pulse Laser Deposited BaFe12O19 Films on SiC

    Article • Microscopy and Microanalysis, July 2010, Oxford University Press (OUP)

    Dr Philip J Hasnip

  48. Electronic energy minimisation with ultrasoft pseudopotentials

    Article • Computer Physics Communications, January 2006, Elsevier

    Dr Philip J Hasnip

  49. First principles methods using CASTEP

    Article • Zeitschrift für Kristallographie - Crystalline Materials, May 2005, De Gruyter

    Dr Philip J Hasnip

  50. First-principles simulation: ideas, illustrations and the CASTEP code

    Article • Journal of Physics Condensed Matter, March 2002, Institute of Physics Publishing

    Dr Philip J Hasnip