Eugene Heifets
Eugene Heifets
Visiting Senior Scientist at Max Planck Institut für Festkörperforschung ( for Solid State Research)
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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
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
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
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
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
Semi-empirical simulations of surface relaxation for perovskite titanates
E Heifets, EA Kotomin, J Maier
Surface science 462 (1-3), 19-35, 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
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
Comparative density-functional LCAO and plane-wave calculations of La Mn O 3 surfaces
RA Evarestov, EA Kotomin, YA Mastrikov, D Gryaznov, E Heifets, J Maier
Physical Review B 72 (21), 214411, 2005
Electronic structure and thermodynamic stability of double-layered Sr Ti O 3 (001) surfaces: Ab initio simulations
E Heifets, S Piskunov, EA Kotomin, YF Zhukovskii, DE Ellis
Physical Review B 75 (11), 115417, 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
Electronic structure and thermodynamic stability of LaMnO 3 and La 1− x Sr x MnO 3 (001) surfaces: Ab initio calculations
S Piskunov, E Heifets, T Jacob, EA Kotomin, DE Ellis, E Spohr
Physical Review B 78 (12), 121406, 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
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
Density functional simulation of the Ba Zr O 3 (011) surface structure
E Heifets, J Ho, B Merinov
Physical Review B 75 (15), 155431, 2007
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
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
The adhesion nature of the Ag/MgO (100) interface: an ab initio study
E Heifets, YF Zhukovskii, EA Kotomin, M Causa
Chemical physics letters 283 (5-6), 395-401, 1998
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
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
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