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| 2012 | Ab initio investigation of surface stress response to charging of transition and noble metals
Albina, J.-M.; Elsässer, C.; Weissmüller, J.; Gumbsch, P.; Umeno, Y. | Journal Article |
| 2012 | Analysis of electronic subgap states in amorphous semiconductor oxides based on the example of Zn-Sn-O systems
Körner, W.; Gumbsch, P.; Elsässer, C. | Journal Article |
| 2012 | Atomistic simulation study of 110 dislocations in strontium titanate
Hirel, P.; Mrovec, M.; Elsässer, C. | Journal Article |
| 2012 | Nanostructure, excitations, and thermoelectric properties of Bi2Te3-based nanomaterials
Aabdin, Z.; Peranio, N.; Eibl, O.; Töllner, W.; Nielsch, K.; Bessas, D.; Hermann, R.P.; Winkler, M.; König, J.; Böttner, H.; Pacheco, V.; Schmidt, J.; Hashibon, A.; Elsässer, C. | Journal Article, Conference Paper |
| 2011 | Ab initio and atomistic study of ferroelectricity in copper-doped potassium niobate
Körbel, S.; Elsässer, C. | Journal Article |
| 2011 | Coexistence of rectilinear and vortex polarizations at twist boundaries in ferroelectric PbTiO3 from first principles
Shimada, T.; Wang, X.; Tomoda, S.; Marton, P.; Elsässer, C.; Kitamura, T. | Journal Article |
| 2011 | Cu substitutionals and defect complexes in the lead-free ferroelectric knn
Kröbel, S.; Elsässer, C. | Conference Paper |
| 2011 | Density functional theory study for polycrystalline ZnO doped with Si or Nb
Körner, W.; Elsässer, C. | Journal Article |
| 2011 | Density functional theory study of dopants in polycrystalline TiO2
Körner, W.; Elsässer, C. | Journal Article |
| 2011 | Density functional theory study of stoichiometric and nonstoichiometric ZnO grain boundaries
Körner, W.; Bristowe, P.D.; Elsässer, C. | Journal Article |
| 2011 | Development of orthogonal tight-binding models for Ti-C and Ti-N systems
Margine, E.R.; Kolmogorov, A.N.; Reese, M.; Mrovec, M.; Elsässer, C.; Meyer, B.; Drautz, R.; Pettifor, D.G. | Journal Article |
| 2011 | Diffusion kinetics in aluminium-gold bond contacts from first-principles density functional calculations
Ulrich, C.M.; Hashibon, A.; Svoboda, J.; Elsässer, C.; Helm, D.; Riedel, H. | Journal Article |
| 2011 | First-principles density functional theory study of native point defects in Bi2Te3
Hashibon, A.; Elsässer, C. | Journal Article |
| 2011 | First-principles study of structural and elastic properties of the tetragonal ferroelectric perovskite Pb(Zr0.50Ti0.50)O3
Marton, P.; Elsässer, C. | Journal Article |
| 2011 | First-principles study of the interplay between grain boundaries and domain walls in ferroelectric PbTiO3
Marton, P.; Shimada, T.; Kitamura, T.; Elsässer, C. | Journal Article |
| 2011 | Magnetic bond-order potential for iron
Mrovec, M.; Nguyen-Manh, D.; Elsässer, C.; Gumbsch, P. | Journal Article |
| 2011 | Multiscale modeling for ferroelectric materials: A transition from the atomic level to phase-field modeling
Völker, B.; Marton, P.; Elsässer, C.; Kamlah, M. | Journal Article |
| 2011 | Parameterization of tight-binding models from density functional theory calculations
Urban, A.; Reese, M.; Mrovec, M.; Elsässer, C.; Meyer, B. | Journal Article |
| 2011 | Switching of a substitutional-iron/oxygen-vacancy defect complex in ferroelectric PbTiO3 from first principles
Marton, P.; Elsässer, C. | Journal Article |
| 2010 | Approaches to atomistic triple-line properties from first-principles
Hashibon, A.; Elsässer, C. | Journal Article |
| 2010 | Atomically smooth stress-corrosion cleavage of a hydrogen-implanted crystal
Moras, G.; Ciacchi, L.C.; Elsässer, C.; Gumbsch, P.; Vita, A. de | Journal Article |
| 2010 | Atomistic simulations of lattice defects in tungsten
Mrovec, M.; Elsässer, C.; Gumbsch, P. | Conference Paper, Journal Article |
| 2010 | Defect structure of copper doped potassium niobate ceramics
Erünal, E.; Eichel, R.A.; Körbel, S.; Elsässer, C.; Acker, J.; Kungl, H.; Hoffmann, M.J. | Journal Article |
| 2010 | Development of new transparent conductors and device applications utilizing a multidisciplinary approach
Szyszka, B.; Löbmann, P.; Georg, A.; May, C.; Elsässer, C. | Journal Article, Conference Paper |
| 2010 | Electronic structure and total energy of interstitial hydrogen in iron: Tight-binding models
Paxton, A.T.; Elsässer, C. | Journal Article |
| 2010 | First-principles density functional study of dopant elements at grain boundaries in ZnO
Körner, W.; Elsässer, C. | Journal Article |
| 2010 | Pathways towards p-type oxide layers for optoelectronic applications
Szyszka, B.; Polenzky, C.; Loebmann, P.; Götzendorfer, S.; Elsaesser, C.; Körner, W. | Conference Paper |
| 2010 | The structure of grain boundaries in strontium titanate: Theory, simulation, and electron microscopy
Elsässer, C. et al. | Journal Article |
| 2010 | Theoretical investigation of {110} generalized stacking faults and their relation to dislocation behavior in perovskite oxides
Hirel, P.; Marton, P.; Mrovec, M.; Elsässer, C. | Journal Article |
| 2009 | Ab initio and atomistic simulation of copper doping in the lead-free ferroelectric perovskite potassium sodium niobate
Körbel, S.; Elsässer, C. | Journal Article, Conference Paper |
| 2009 | Ab initio calculations of ferroelectric instability in PbTiO3 capacitors with symmetric and asymmetric electrode layers
Umeno, Y.; Albina, J.M.; Meyer, B.; Elsässer, C. | Journal Article |
| 2009 | Atomistic simulations of lattice defects in tungsten
Mrovec, M.; Elsässer, C.; Gumbsch, P. | Conference Paper |
| 2009 | Atomistic study of structure and stability of thin Ni films on Fe surfaces
Hashibon, A.; Schravendijk, P.; Elsässer, C.; Gumbsch, P. | Journal Article |
| 2009 | Interactions between lattice dislocations and twin boundaries in tungsten: A comparative atomistic simulation study
Mrocev, M.; Elsässer, C.; Gumbsch, P. | Journal Article |
| 2009 | Interstitial impurities at grain boundaries in metals
Janisch, R.; Elsässer, C. | Journal Article |
| 2009 | A multidisciplinary approach towards advanced transparent conductive electrodes
Szyszka, B.; Georg, A.; Löbmann, P.; May, C.; Elsaesser, C. | Conference Paper |
| 2009 | A multidisciplinary approach towards novel conductive electrodes for PV applications
Szyszka, B.; Löbmann, P.; Götzendörfer, S.; Georg, A.; Borchert, D.; Elsässer, C.; Körner, W.; May, C. | Conference Paper |
| 2009 | Schottky barriers at transition-metal/SrTiO3(001) interfaces
Mrovec, M.; Albina, J.-M.; Meyer, B.; Elsässer, C. | Journal Article |
| 2009 | Structure and failure of Fcc/Bcc heterophase boundaries in metals
Hashibon, A.; Elsässer, C.; Gumbsch, P. | Conference Paper |
| 2009 | Understanding the microscopic processes that govern the charge-induced deformation of carbon nanotubes
Pastewka, L.; Koskinen, P.; Elsässer, C.; Moseler, M. | Journal Article |
| 2008 | Development of advanced transparent conductive electrodes for large-area opto-electronic devices
Szyszka, B.; Gombert, A.; Loebmann, P.; May, C.; Elsaesser, C. | Conference Paper |
| 2008 | Development of advanced transparent conductive electrodes for large-area optoelectronic devices
Szyszka, B.; Gombert, A.; Loebmann, P.; May, C.; Elsaesser, C. | Conference Paper |
| 2008 | First principles investigation of polarisation at interfaces in multilayered strontium titanate
Benedek, N.A.; Elsässer, C.; Finnis, M.W. | Conference Paper, Journal Article |
| 2008 | First-principles density functional theory study of phase transformation in NbCr2 and TaCr2
Vedmedenko, O.; Rösch, F.; Elsässer, C. | Journal Article |
| 2008 | Interatomic potential for the Cu-Ta system and its application to surface wetting and dewetting
Hashibon, A.; Lozovoi, A.Y.; Mishin, Y.; Elsässer, C.; Gumbsch, P. | Journal Article |
| 2008 | Interatomic potentials for strontium titanate: An assessment of their transferability and comparison with density functional theory
Benedek,N.A.; Chua, A.L.-S.; Elsässer, C.; Sutton, A.P.; Finnis, M.W. | Journal Article |
| 2008 | Reversible relaxation at charged metal surfaces: An ab initio study
Umeno, Y.; Elsässer, C.; Meyer, B.; Gumbsch, P.; Weissmüller, J. | Journal Article |
| 2007 | Ab initio study of electronic densities of states at copper-alumina interfaces
Hashibon, A.; Elsässer, C.; Rühle, M. | Journal Article |
| 2007 | Atomistic modeling of hydrocarbon systems using analytic bond-order potentials
Mrovec, M.; Moseler, M.; Elsässer, C.; Gumbsch, P. | Journal Article |
| 2007 | Bond-order potential for simulations of extended defects in tungsten
Mrovec, M.; Gröger, R.; Bailey, A.G.; Nguyen-Manh, D.; Elsässer, C.; Vitek, V. | Journal Article |
| 2007 | First-principles study of thermodynamical and mechanical stabilities of thin copper film on tantalum
Hashibon, A.; Elsässer, C.; Mishin, Y.; Gumbsch, P. | Journal Article |
| 2007 | Structure, stability, and electronic properties of SrTiO3/LaAlO3 and SrTiO3/SrRuO3 interfaces
Albina, J.-M.; Mrovec, M.; Meyer, B.; Elsässer, C. | Journal Article |
| 2006 | Ab initio density functional theory study of strain effects on ferroelectricity at PbTiO3 surfaces
Umeno, Y.; Shimada, T.; Kitamura, T.; Elsässer, C. | Journal Article |
| 2006 | Ab initio DFT study on ferroelectricity on perovskite surfaces and in thin-film capacitors
Umeno, Y.; Elsässer, C.; Meyer, B.; Gumbsch, P.; Shimada, T.; Kitamura, T. | Conference Paper |
| 2006 | Ab initio study of surface stresses of charged Au films
Umeno, Y.; Weissmueller, J.; Elsaesser, C.; Meyer, B.; Gumbsch, P. | Conference Paper |
| 2006 | Ab initio study of the critical thickness for ferroelectricity in ultrathin Pt/PbTiO3/Pt films
Umeno, Y.; Meyer, B.; Elsässer, C.; Gumbsch, P. | Journal Article |
| 2006 | Atomistic simulations of dislocation-grain-boundary interactions in tungsten
Mrovec, M.; Cheng, Y.; Elsässer, C.; Gumbsch, P. | Conference Paper |
| 2006 | A study of the semi-coherent ceramic SrTiO3/SrZrO3 interface by firstprinciples DFT calculations
Albina, J.M.; Mrovec, M.; Meyer, B.; Elsässer, C. | Conference Paper |
| 2005 | Bonding of thin Pd films on (100)SrTiO3 substrates: Ab initio density functional theory investigations
Benthem, K. van; Elsässer, C.; Rühle, M. | Journal Article |
| 2005 | Codoping and grain-boundary cosegregation of substitutional cations in alpha-Al2O3: A density-functional-theory study
Elsässer, C.; Elsässer, T. | Journal Article |
| 2005 | Risse und Grenzflächen im Computer
Elsässer, C.; Gumbsch, P. | Journal Article |
| 2005 | Structure at abrupt copper-alumina interfaces: An ab-initio study
Hashibon, A.; Elsässer, C.; Rühle, M. | Journal Article |
| 2004 | Electronic correlations, magnetism, and structure of Fe-Al systems: An LDA+U study
Lechermann, F.; Fähnle, M.; Meyer, B.; Elsässer, C. | Journal Article |
| 2004 | Werkstoffsimulation auf allen Skalen
Elsässer, C.; Moseler, M. | Journal Article |
| 2003 | Ab-initio theory of grain-boundary segregation in alpha-alumina: Energetics, atomistic and electronic structures
Fabris, S.; Elsässer, C. | Conference Paper |
| 2003 | Core-hole effect on the ELNES of SrTiO3: Experiment and theory
Benthem, K. van; Elsässer, C.; Rühle, M. | Journal Article |
| 2003 | Core-hole effects on the ELNES of absorption edges in SrTiO3
Benthem, K. van; Elsässer, C.; Rühle, M. | Conference Paper, Journal Article |
| 2003 | First-principles analysis of cation segregation at grain boundaries in alpha-Al2O3
Fabris, S.; Elsässer, C. | Journal Article |
| 2003 | International workshop on the science and technology of alumina
Elsässer, C.; Heuer, A.H.; Rühle, M.; Wiederhorn, S.M. | Journal Article |
| 2003 | Never ending sage of a simple boundary
Mrovec, M.; Ochs, T.; Elsässer, C.; Vitek, V.; Nguyen-Manh, D.; Pettifor, D.G. | Journal Article |
| 2003 | Segregated light elements at grain boundaries in niobium and molybdenum
Janisch, R.; Elsässer, C. | Journal Article |