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
14277 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
12846 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
1341 2016 Variational density-functional perturbation theory for dielectrics and lattice dynamics K Refson, PR Tulip, SJ Clark
Physical Review B—Condensed Matter and Materials Physics 73 (15), 155114, 2006
914 2006 R Palai, RS Katiyar, H Schmid, P Tissot, SJ Clark, J Robertson, ...
Physical Review B—Condensed Matter and Materials Physics 77 (1), 014110, 2008
839 2008 Defect energy levels in HfO2 high-dielectric-constant gate oxide K Xiong, J Robertson, MC Gibson, SJ Clark
Applied physics letters 87 (18), 2005
516 2005 Structure and elasticity of MgO at high pressure BB Karki, L Stixrude, SJ Clark, MC Warren, GJ Ackland, J Crain
American Mineralogist 82 (1-2), 51-60, 1997
495 1997 Band gap and Schottky barrier heights of multiferroic BiFeO3 SJ Clark, J Robertson
Applied physics letters 90 (13), 2007
474 2007 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
468 2014 Phys. 鄄 Condes MD Segall, PJD Lindan, MJ Probert, CJ Pickard, PJ Hasnip, SJ Clark, ...
Matter 14, 2717, 2002
430 2002 Limits to doping in oxides J Robertson, SJ Clark
Physical Review B—Condensed Matter and Materials Physics 83 (7), 075205, 2011
330 2011 Effect of high pressure on the crystal structures of polymorphs of glycine A Dawson, DR Allan, SA Belmonte, SJ Clark, WIF David, PA McGregor, ...
Crystal growth & design 5 (4), 1415-1427, 2005
313 2005 Structure and properties of silicon XII: A complex tetrahedrally bonded phase RO Piltz, JR Maclean, SJ Clark, GJ Ackland, PD Hatton, J Crain
Physical Review B 52 (6), 4072, 1995
312 1995 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 Intrinsic defects in ZnO calculated by screened exchange and hybrid density functionals SJ Clark, J Robertson, S Lany, A Zunger
Physical Review B—Condensed Matter and Materials Physics 81 (11), 115311, 2010
294 2010 Screened exchange density functional applied to solids SJ Clark, J Robertson
Physical Review B—Condensed Matter and Materials Physics 82 (8), 085208, 2010
247 2010 Nature of the electronic band gap in lanthanide oxides R Gillen, SJ Clark, J Robertson
Physical Review B—Condensed Matter and Materials Physics 87 (12), 125116, 2013
246 2013 Practical methods in ab initio lattice dynamics GJ Ackland, MC Warren, SJ Clark
Journal of Physics: Condensed Matter 9 (37), 7861, 1997
233 1997 Arene–perfluoroarene interactions in crystal engineering 8: structures of 1∶ 1 complexes of hexafluorobenzene with fused-ring polyaromatic hydrocarbons JC Collings, KP Roscoe, EG Robins, AS Batsanov, LM Stimson, ...
New Journal of Chemistry 26 (12), 1740-1746, 2002
229 2002 Band gaps and defect levels in functional oxides J Robertson, K Xiong, SJ Clark
Thin Solid Films 496 (1), 1-7, 2006
223 2006 