| 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 | 14803 | 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 | 13342 | 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 | 1458 | 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 | 476 | 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 | 305 | 2010 |
| Electronic energy minimisation with ultrasoft pseudopotentials PJ Hasnip, CJ Pickard Computer physics communications 174 (1), 24-29, 2006 | 129 | 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 | 82 | 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 | 62 | 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 | 50 | 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 -electron materials 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: Co2FeSi0.5Al0.5/Ge(111) Z Nedelkoski, B Kuerbanjiang, SE Glover, AM Sanchez, D Kepaptsoglou, ... Scientific reports 6 (1), 37282, 2016 | 27 | 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 |
| Prediction of phonon-mediated superconductivity in new Ti-based MAX phases E Karaca, PJP Byrne, PJ Hasnip, MIJ Probert Scientific reports 12 (1), 13198, 2022 | 21 | 2022 |
| 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 |
| 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 YorkVerified email at york.ac.uk
