First principles methods using CASTEP SJ Clark, MD Segall, CJ Pickard, PJ Hasnip, MIJ Probert, K Refson, ...
Zeitschrift für kristallographie-crystalline materials 220 (5-6), 567-570, 2005
14465 2005 First-principles simulation: ideas, illustrations and the CASTEP code MD Segall, PJD Lindan, MJ Probert, CJ Pickard, PJ Hasnip, SJ Clark, ...
Journal of physics: condensed matter 14 (11), 2717, 2002
13127 2002 Reproducibility in density functional theory calculations of solids K Lejaeghere, G Bihlmayer, T Björkman, P Blaha, S Blügel, V Blum, ...
Science 351 (6280), aad3000, 2016
1411 2016 Density functional theory in the solid state PJ Hasnip, K Refson, MIJ Probert, JR Yates, SJ Clark, CJ Pickard
Philosophical Transactions of the Royal Society A: Mathematical, Physical …, 2014
466 2014 Electron and vibrational spectroscopies using DFT, plane waves and pseudopotentials: CASTEP implementation V Milman, K Refson, SJ Clark, CJ Pickard, JR Yates, SP Gao, PJ Hasnip, ...
Journal of Molecular Structure: THEOCHEM 954 (1-3), 22-35, 2010
294 2010 Electronic energy minimisation with ultrasoft pseudopotentials PJ Hasnip, CJ Pickard
Computer physics communications 174 (1), 24-29, 2006
118 2006 Materials studio CASTEP, version 2.2 M Segall, P Linda, M Probert, C Pickard, P Hasnip, S Clark, M Payne
Accelrys: San Diego, CA, 2002
84 2002 Computing the self-consistent field in Kohn–Sham density functional theory ND Woods, MC Payne, PJ Hasnip
Journal of Physics: Condensed Matter 31 (45), 453001, 2019
80 2019 Huge power factor in p-type half-Heusler alloys NbFeSb and TaFeSb GA Naydenov, PJ Hasnip, VK Lazarov, MIJ Probert
Journal of physics: Materials 2 (3), 035002, 2019
59 2019 DL_MG: A parallel multigrid Poisson and Poisson–Boltzmann solver for electronic structure calculations in vacuum and solution JC Womack, L Anton, J Dziedzic, PJ Hasnip, MIJ Probert, CK Skylaris
Journal of chemical theory and computation 14 (3), 1412-1432, 2018
49 2018 Ab initio studies of disorder in the full Heusler alloy Co2FexMn1− xSi PJ Hasnip, JH Smith, VK Lazarov
Journal of Applied Physics 113 (17), 2013
43 2013 Dynamically stabilized growth of polar oxides: the case of MgO (111) VK Lazarov, Z Cai, K Yoshida, KHL Zhang, M Weinert, KS Ziemer, ...
Physical Review Letters 107 (5), 056101, 2011
40 2011 Exchange coupling and magnetic anisotropy at Fe/FePt interfaces CJ Aas, PJ Hasnip, R Cuadrado, EM Plotnikova, L Szunyogh, L Udvardi, ...
Physical Review B—Condensed Matter and Materials Physics 88 (17), 174409, 2013
38 2013 Many-body renormalization of forces in E Plekhanov, P Hasnip, V Sacksteder, M Probert, SJ Clark, K Refson, ...
Physical Review B 98 (7), 075129, 2018
31 2018 Realisation of magnetically and atomically abrupt half-metal/semiconductor interface: Co2 FeSi0.5 Al0.5 /Ge(111) Z Nedelkoski, B Kuerbanjiang, SE Glover, AM Sanchez, D Kepaptsoglou, ...
Scientific reports 6 (1), 37282, 2016
26 2016 Correlation between spin transport signal and Heusler/semiconductor interface quality in lateral spin-valve devices B Achinuq, Y Fujita, M Yamada, S Yamada, AM Sanchez, PJ Hasnip, ...
Physical Review B 98 (11), 115304, 2018
25 2018 Structure of naturally hydrated ferrihydrite revealed through neutron diffraction and first-principles modeling HF Chappell, W Thom, DT Bowron, N Faria, PJ Hasnip, JJ Powell
Physical Review Materials 1 (3), 036002, 2017
24 2017 Experimental and density functional study of Mn doped Bi2Te3 topological insulator A Ghasemi, D Kepaptsoglou, AI Figueroa, GA Naydenov, PJ Hasnip, ...
APL Materials 4 (12), 2016
21 2016 Prediction of phonon-mediated superconductivity in new Ti-based M E Karaca, PJP Byrne, PJ Hasnip, MIJ Probert
Scientific reports 12 (1), 13198, 2022
17 2022 The role of chemical structure on the magnetic and electronic properties of Co2FeAl0. 5Si0. 5/Si (111) interface B Kuerbanjiang, Z Nedelkoski, D Kepaptsoglou, A Ghasemi, SE Glover, ...
Applied Physics Letters 108 (17), 2016
17 2016 
Matt ProbertUniversity of YorkEmail verificata su york.ac.uk