MgO phase diagram from first principles in a wide pressure-temperature range AB Belonoshko, S Arapan, R Martonak, A Rosengren
Physical Review B 81 (5), 054110, 2010
113 2010 Large scale and linear scaling DFT with the CONQUEST code A Nakata, JS Baker, SY Mujahed, JTL Poulton, S Arapan, J Lin, Z Raza, ...
The Journal of chemical physics 152 (16), 2020
83 2020 Dynamical stability of body center cubic iron at the Earth’s core conditions W Luo, B Johansson, O Eriksson, S Arapan, P Souvatzis, MI Katsnelson, ...
Proceedings of the National Academy of Sciences 107 (22), 9962-9964, 2010
70 2010 Prediction of incommensurate crystal structure in Ca at high pressure S Arapan, H Mao, R Ahuja
Proceedings of the National Academy of Sciences 105 (52), 20627-20630, 2008
58 2008 Database of novel magnetic materials for high-performance permanent magnet development P Nieves, S Arapan, J Maudes-Raedo, R Marticorena-Sánchez, ...
Computational materials science 168, 188-202, 2019
45 2019 Information-theoretic approach for the discovery of design rules for crystal chemistry CS Kong, W Luo, S Arapan, P Villars, S Iwata, R Ahuja, K Rajan
Journal of chemical information and modeling 52 (7), 1812-1820, 2012
43 2012 Formation of Hybridized Bonds and Stability of at Very High Pressure S Arapan, J Souza de Almeida, R Ahuja
Physical review letters 98 (26), 268501, 2007
40 2007 High-pressure phase transformations in carbonates S Arapan, R Ahuja
Physical Review B 82 (18), 184115, 2010
38 2010 Large-scale DFT simulations with a linear-scaling DFT code CONQUEST on K-computer M Arita, S Arapan, DR Bowler, T Miyazaki
Journal of Advanced Simulation in Science and Engineering 1 (1), 87-97, 2014
35 2014 Temperature-driven α-to-β phase transformation in Ti, Zr and Hf from first-principles theory combined with lattice dynamics P Souvatzis, S Arapan, O Eriksson, MI Katsnelson
Europhysics letters 96 (6), 66006, 2011
34 2011 Computational design of rare-earth reduced permanent magnets A Kovacs, J Fischbacher, M Gusenbauer, H Oezelt, HC Herper, ...
Engineering 6 (2), 148-153, 2020
28 2020 An ab initio molecular dynamics study of iron phases at high pressure and temperature AB Belonoshko, S Arapan, A Rosengren
Journal of Physics: Condensed Matter 23 (48), 485402, 2011
26 2011 Spin-lattice model for cubic crystals P Nieves, J Tranchida, S Arapan, D Legut
Physical Review B 103 (9), 094437, 2021
21 2021 MAELAS: MAgneto-ELAStic properties calculation via computational high-throughput approach P Nieves, S Arapan, SH Zhang, AP Kądzielawa, RF Zhang, D Legut
Computer Physics Communications 264, 107964, 2021
17 2021 Atomistic spin dynamics simulations of the MnAl -phase and its antiphase boundary P Nieves, S Arapan, T Schrefl, S Cuesta-Lopez
Physical Review B 96 (22), 224411, 2017
17 2017 Volume-dependent electron localization in ceria S Arapan, SI Simak, NV Skorodumova
Physical Review B 91 (12), 125108, 2015
17 2015 Electronic structure of Cu3N films studied by soft x-ray spectroscopy A Modin, KO Kvashnina, SM Butorin, L Werme, J Nordgren, S Arapan, ...
Journal of Physics: Condensed Matter 20 (23), 235212, 2008
16 2008 A high-throughput exploration of magnetic materials by using structure predicting methods S Arapan, P Nieves, S Cuesta-López
Journal of Applied Physics 123 (8), 2018
15 2018 Determination of the structural parameters of an incommensurate phase from first principles: The case of Sc-II S Arapan, NV Skorodumova, R Ahuja
Physical review letters 102 (8), 085701, 2009
14 2009 Computational screening of Fe-Ta hard magnetic phases S Arapan, P Nieves, HC Herper, D Legut
Physical Review B 101 (1), 014426, 2020
13 2020