| Bulk properties and electronic structure of SrTiO3, BaTiO3, PbTiO3 perovskites: an ab initio HF/DFT study S Piskunov, E Heifets, RI Eglitis, G Borstel Computational Materials Science 29 (2), 165-178, 2004 | 987 | 2004 |
| Ab initio modeling of surface structure for SrTiO 3 perovskite crystals E Heifets, RI Eglitis, EA Kotomin, J Maier, G Borstel Physical Review B 64 (23), 235417, 2001 | 337 | 2001 |
| Hybrid DFT calculations of the atomic and electronic structure for ABO3 perovskite (0 0 1) surfaces S Piskunov, EA Kotomin, E Heifets, J Maier, RI Eglitis, G Borstel Surface Science 575 (1-2), 75-88, 2005 | 229 | 2005 |
| Pathways for Oxygen Incorporation in Mixed Conducting Perovskites: A DFT-Based Mechanistic Analysis for (La, Sr)MnO3−δ YA Mastrikov, R Merkle, E Heifets, EA Kotomin, J Maier The Journal of Physical Chemistry C 114 (7), 3017-3027, 2010 | 211 | 2010 |
| First-principles calculations for SrTiO3 (100) surface structure E Heifets, RI Eglitis, EA Kotomin, J Maier, G Borstel Surface science 513 (1), 211-220, 2002 | 153 | 2002 |
| Semi-empirical simulations of surface relaxation for perovskite titanates E Heifets, EA Kotomin, J Maier Surface science 462 (1-3), 19-35, 2000 | 153 | 2000 |
| Adsorption of atomic and molecular oxygen on the LaMnO 3 (001) surface: ab initio supercell calculations and thermodynamics EA Kotomin, YA Mastrikov, E Heifets, J Maier Physical Chemistry Chemical Physics 10 (31), 4644-4649, 2008 | 147 | 2008 |
| Atomic, electronic and thermodynamic properties of cubic and orthorhombic LaMnO3 surfaces YA Mastrikov, E Heifets, EA Kotomin, J Maier Surface Science 603 (2), 326-335, 2009 | 128 | 2009 |
| Electronic structure and thermodynamic stability of double-layered surfaces: Ab initio simulations E Heifets, S Piskunov, EA Kotomin, YF Zhukovskii, DE Ellis Physical Review B—Condensed Matter and Materials Physics 75 (11), 115417, 2007 | 123 | 2007 |
| Comparative density-functional LCAO and plane-wave calculations of surfaces RA Evarestov, EA Kotomin, YA Mastrikov, D Gryaznov, E Heifets, J Maier Physical Review B—Condensed Matter and Materials Physics 72 (21), 214411, 2005 | 114 | 2005 |
| Density functional simulation of the (011) surface structure E Heifets, J Ho, B Merinov Physical Review B—Condensed Matter and Materials Physics 75 (15), 155431, 2007 | 109 | 2007 |
| Ab initio calculations of the SrTiO 3 (110) polar surface E Heifets, WA Goddard III, EA Kotomin, RI Eglitis, G Borstel Physical Review B 69 (3), 035408, 2004 | 109 | 2004 |
| Electronic structure and thermodynamic stability of and (001) surfaces: Ab initio calculations S Piskunov, E Heifets, T Jacob, EA Kotomin, DE Ellis, E Spohr Physical Review B—Condensed Matter and Materials Physics 78 (12), 121406, 2008 | 106 | 2008 |
| Ab initio DFT+ U study of He atom incorporation into UO 2 crystals D Gryaznov, E Heifets, E Kotomin Physical Chemistry Chemical Physics 11 (33), 7241-7247, 2009 | 94 | 2009 |
| Calculations for antiferrodistortive phase of SrTiO3 perovskite: hybrid density functional study E Heifets, E Kotomin, VA Trepakov Journal of Physics: Condensed Matter 18 (20), 4845, 2006 | 90 | 2006 |
| The first-principles treatment of the electron-correlation and spin–orbital effects in uranium mononitride nuclear fuels D Gryaznov, E Heifets, E Kotomin Physical Chemistry Chemical Physics 14 (13), 4482-4490, 2012 | 88 | 2012 |
| Fast oxygen exchange kinetics of pore-free Bi 1− x Sr x FeO 3− δ thin films A Wedig, R Merkle, B Stuhlhofer, HU Habermeier, J Maier, E Heifets Physical Chemistry Chemical Physics 13 (37), 16530-16533, 2011 | 78 | 2011 |
| Density functional theory calculations on magnetic properties of actinide compounds D Gryaznov, E Heifets, D Sedmidubsky Physical Chemistry Chemical Physics 12 (38), 12273-12278, 2010 | 70 | 2010 |
| Ab initio study of the SrTiO3, BaTiO3 and PbTiO3 (0 0 1) surfaces RI Eglitis, S Piskunov, E Heifets, EA Kotomin, G Borstel Ceramics international 30 (7), 1989-1992, 2004 | 69 | 2004 |
| Theoretical simulation of localized holes in MgO AL Shluger, EN Heifets, JD Gale, CRA Catlow Journal of Physics: Condensed Matter 4 (26), 5711, 1992 | 65 | 1992 |
Joachim MaierDirector Emeritus, Max Planck Institute for Solid State ResearchVerified email at fkf.mpg.de