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Phil Hasnip
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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
133672005
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
125412002
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
1402*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
4202014
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
2452010
Electronic energy minimisation with ultrasoft pseudopotentials
PJ Hasnip, CJ Pickard
Computer physics communications 174 (1), 24-29, 2006
1052006
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
822002
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
732019
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
542019
221 and MC Payne
SJ Clark, MD Segall, CJ Pickard, PJ Hasnip, MIJ Probert, K Refson
Zeitschrift für Kristallographie 220, 5-6, 2005
492005
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
432018
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
432013
Exchange coupling and magnetic anisotropy at Fe/FePt interfaces
CJ Aas, PJ Hasnip, R Cuadrado, EM Plotnikova, L Szunyogh, L Udvardi, ...
Physical Review B 88 (17), 174409, 2013
392013
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
372011
J.; Refson, K.; Payne, MC First Principles Methods Using CASTEP
SJ Clark, MD Segall, CJ Pickard, PJ Hasnip, MI Probert
Z. Kristallogr.-Cryst. Mater 220, 567-570, 2005
372005
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
292018
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
242016
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
222018
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
222017
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
202016
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