| Ab initio calculations of ferroelectric instability in PbTiO3 capacitors with symmetric and asymmetric electrode layers |
Y. Umeno, J. M. Albina,
B. Meyer, C. Elsässer |
Physical Review B, Band 80, Seiten 205122-1-205122-8 (2009) |
| Analysis of electronic subgap states in amorphous semiconductor oxides on the example of Zn-Sn-O systems |
W. Körner, P. Gumbsch, C. Elsässer |
Physical Review B, 86, (2012), 165210 1-5
|
| DFT study of stoichiometric and non-stoichiometric ZnO grain boundaries |
W. Körner, P. Bristowe, C. Elsässer |
Physical Review B,
Band 84 (2011), 045305 |
| The Structure of Grain Boundaries in Strontium Titanate: Theory, Simulation, and Electron Microscopy |
S. von Alfthan, N. A. Benedek, L.Chen,
A. Chua, D. Cockayne, K. J. Dudeck,
C. Elsässer, M. W. Finnis, C. T. Koch,
B. Rahmati, M. Rühle, S.-J. Shih,
A. P. Sutton |
Annu. Rev. Mater. Res., Band 40, Seiten 557-599 (2010) |
| Theoretical investigation of {110} generalized stacking faults and their relation to dislocation behavior in perovskite oxides |
P. Hirel, P. Marton,
M. Mrovec, C. Elsässer |
Acta Materialia, Band 58, Seiten 6072-6079 (2010) |
| Atomistic simulation study of <110> dislocations in strontium titanate |
P. Hirel, M. Mrovec, C. Elsässer |
Acta Materialia,
Band 60 (2012), 329-338 |
| Atomistic modeling of hydrocarbon systems using analytic bond-order potentials |
M. Mrovec, M. Moseler,
C. Elsässer, P. Gumbsch |
Progress in Materials Science, Band 52, Seiten 230-254 (2007) |
| Schottky barriers at transition-metal/ SrTiO3(001) interfaces |
M. Mrovec, J.-M. Albina,
B. Meyer, C. Elsässer |
Physical Review B, Band 79, Seiten 245121-1-245121-18 (2009) |
| Magnetic Bond-Order Potential for Iron |
M. Mrovec, D. Nguyen-Manh,
C. Elsässer, P. Gumbsch |
Physical Review Letters, 106, (2011), 246402 1-4
|
| Atomistic Simulations of Lattice Defects in Tungsten |
M. Mrovec, C. Elsässer, P. Gumbsch |
International Journal of Refractory Metals & Hard Materials, 28, (2010), 698-702
|
| Interactions between lattice dislocations and twin boundaries in tungsten: A comparative atomistic simulation study |
M. Mrovec, C. Elsässer, P. Gumbsch |
Philosophical Magazine, Band 89, Seiten 3179-3194 (2009) |
| Understanding the microscopic processes that govern the charge-induced deformation of carbon nanotubes |
L. Pastewka, P. Koskinen,
C. Elsässer, M. Moseler |
Physical Review B, Band 80, Seiten 155428-1-155428-16 (2009) |
| Ab initio investigation of surface stress response to charging of transition and noble metals |
J.-M. Albina, C. Elsässer,
J. Weissmüller, P. Gumbsch,
Y. Umeno |
Physical Review B, 85, (2012), 125118 1-5
|
| Atomically Smooth Stress-Corrosion Cleavage of a Hydrogen-Implanted Crystal |
G. Moras, L. Colombi Ciacchi,
C. Elsässer, P. Gumbsch, A. De Vita |
Physical Review Letters, 105, (2010), 075502 1-4
|
| Development of orthogonal tight-binding models for Ti-C and Ti-N systems |
E. Margine, A. Kolmogorov,
M. Reese, M. Mrovec, C. Elsässer,
B. Meyer, R. Drautz, D. Pettifor |
Physical Review B,
Band 84 (2011), 155120 |
| Parameterization of tight-binding models from density functional theory calculations |
A. Urban, M. Reese, M. Mrovec,
C. Elsässer, B. Meyer |
Physical Review B, Band 84 (2011) |
| Analysis of a carbon dimer bound to a vacancy in iron using density functional theory and a tight binding model. |
A. T. Paxton, C. Elsässer |
Physical Review B, 87 (2013), 224110 |
| Electronic structure and total energy of interstitial hydrogen in iron: tight-binding models |
A. T. Paxton, C. Elsässer |
Physical Review B, Band 82, Seiten 235125-1-235125-15 (2010) |
| Atomistic study of structure and stability of thin Ni films on Fe surfaces |
A. Hashibon, P. Schravendijk,
C. Elsässer, P. Gumbsch |
Philosophical Magazine, Band 89, Seiten 3413-3433 (2009) |
| Approaches to atomistic triple-line properties from first-principles |
A. Hashibon, C. Elsässer |
Scripta Materialia, Band 62, Seiten 639-644 (2010) |
