Fraunhofer-Gesellschaft

Publica

Hier finden Sie wissenschaftliche Publikationen aus den Fraunhofer-Instituten.
2018Compositional optimization of hard-magnetic phases with machine-learning models
Möller, J.; Körner, W.; Krugel, G.; Urban, D.F.; Elsässer, C.
Journal Article
2018Manipulation of matter by electric and magnetic fields: Toward novel synthesis and processing routes of inorganic materials
Guillon, O.; Elsässer, C.; Gutfleisch, O.; Janek, J.; Korte-Kerzel, S.; Raabe, D.; Volkert, C.A.
Journal Article
2018NEXT - Neue Supermagnete exzellent in Leistung und RE-Effizienz
Krugel, L.; Lehner, A.; Urban, D.; Elsässer, C.; Goll, D.; Löffler, R.; Schneider G.
Report
2018NEXT - Neue Supermagnete exzellent in Leistung und RE-Effizienz
Krugel, G.; Lehner, A.; Urban, D.; Elsässer, C.; Goll, D.; Löffler, R.; Schneider, G.
Report
2018Screening of rare-earth-lean intermetallic 1-11 and 1-11-X compounds of YNi9In2-type for hard-magnetic applications
Körner, W.; Krugel, G.; Urban, D.F.; Elsässer, C.
Journal Article
2018{110} planar faults in strained bcc metals: Origins and implications of a commonly observed artifact of classical potentials
Möller, J.J.; Mrovec, M.; Bleskov, I.; Neugebauer, J.; Hammerschmidt, T.; Drautz, R.; Elsässer, C.; Hickel, T.; Bitzek, E.
Journal Article
2017Atomic defects and dopants in ternary Z-phase transition-metal nitrides CrMN with M=V, Nb, Ta investigated with density functional theory
Urban, D.F; Elsässer, C.
Journal Article
2017Dependence of magnetisation and magnetocrystalline anisotropy on site distribution of alloying elements in RE-TM phases with ThMn12 structure
Butcher, T.A.; Körner, W.; Krugel, G.; Elsässer, C.
Journal Article
2017Enhancing the optoelectronic properties of amorphous zinc tin oxide by subgap defect passivation: A theoretical and experimental demonstration
Rucavado, E.; Jeangros, Q.; Urban, D.F.; Holovsky, J.; Remes, Z.; Duchamp, M.; Landucci, F.; Dunin-Borkowski, R.E.; Körner, W.; Elsässer, C.; Hessler-Wyser, A.; Morales-Masis, M.; Balif, C.
Journal Article
2017First principles DFT study of interstitial hydrogen and oxygen atoms in the MAX phase Ti2AlN
Colonna, F.; Elsässer, C.
Journal Article
2017First principles investigation of carbon-screw dislocation interactions in body-centered cubic metals
Lüthi, B.; Ventelon, L.; Elsässer, C.; Rodney, D.; Willaime, F.
Journal Article
2017Systematic search for lithium ion conducting compounds by screening of compositions combined with atomistic simulation
Mutter, D.; Urban, D.; Elsässer, C.
Journal Article
2016Computational analysis of Li diffusion in NZP-type materials by atomistic simulation and compositional screening
Mutter, D.; Lang, B.; Ziebarth, B.; Urban, D.; Elsässer, C.
Book Article
2016Effects of sublattice symmetry and frustration on ionic transport in garnet solid electrolytes
Kozinsky, B.; Akhade, S.A.; Hirel, P.; Hashibon, A.; Elsässer, C.; Mehta, P.; Logeat, A.; Eisele, U.
Journal Article
2016First-principles investigation of hydrogen interaction with TiC precipitates in α-Fe
Stefano, D. di; Nazarov, R.; Hickel, T.; Neugebauer, J.; Mrovec, M.; Elsässer, C.
Journal Article
2016From thermoelectric bulk to nanomaterials: Current progress for Bi2Te3 and CoSb3
Peranio, N.; Eibl, O.; Bäßler, S.; Nielsch, K.; Klobes, B.; Hermann, R.P.; Daniel, M.; Albrecht, M.; Görlitz, H.; Pacheco, V.; Bedoya-Martinez, N.; Hashibon, A.; Elsässer, C.
Journal Article
2016Influence of point defects on the phonon thermal conductivity and phonon density of states of Bi2Te3
Bedoya-Martinez, O.N.; Hashibon, A.; Elsässer, C.
Journal Article
2016Mechanisms for p-type behavior of ZnO, Zn1−xMgxO, and related oxide semiconductors
Urban, D.F.; Körner, W.; Elsässer, C.
Journal Article
2016Theoretical screening of intermetallic ThMn12-type phases for new hard-magnetic compounds with low rare earth content
Körner, W.; Krugel, G.; Elsässer, C.
Journal Article
2015Atomistically enabled nonsingular anisotropic elastic representation of near-core dislocation stress fields in alpha-iron
Seif, D.; Po, G.; Mrovec, M.; Lazar, M.; Elsässer, C.; Gumbsch, P.
Journal Article
2015Complex nanotwin substructure of an asymmetric Σ9 tilt grain boundary in a silicon polycrystal
Stoffers, A.; Ziebarth, B.; Barthel, J.; Cojocaru-Mirédin, O.; Elsässer, C.; Raabe, D.
Journal Article
2015Density-functional theory study of point defects in Bi2Te3
Hashibon, A.; Elsässer, C.
Book Article
2015First-principles investigation of hydrogen trapping and diffusion at grain boundaries in nickel
Stefano, D. di; Mrovec, M.; Elsässer, C.
Journal Article
2015First-principles investigation of quantum mechanical effects on the diffusion of hydrogen in iron and nickel
Stefano, D. di; Mrovec, M.; Elsässer, C.
Journal Article
2015Generic origin of subgap states in transparent amorphous semiconductor oxides illustrated for the cases of In-Zn-O and In-Sn-O
Körner, W.; Urban, D.F.; Elsässer, C.
Journal Article
2015Influence of dislocation strain fields on the diffusion of interstitial iron impurities in silicon
Ziebarth, B.; Mrovec, M.; Elsässer, C.; Gumbsch, P.
Journal Article
2015Interstitial iron impurities at cores of dissociated dislocations in silicon
Ziebarth, B.; Mrovec, M.; Elsässer, C.; Gumbsch, P.
Journal Article
2015Interstitial iron impurities at grain boundaries in silicon: A first-principles study
Ziebarth, B.; Mrovec, M.; Elsässer, C.; Gumbsch, P.
Journal Article
2015Lithium ion conduction in LiTi2(PO4)(3) and related compounds based on the NASICON structure:
Lang, B.; Ziebarth, B.; Elsässer, C.
Journal Article
2015Multiferroic grain boundaries in oxygen-deficient ferroelectric lead titanate
Shimada, T.; Wang, J.; Ueda, T.; Uratani, Y.; Arisue, K.; Mrovec, M.; Elsässer, C.; Kitamura, T.
Journal Article
2015Reduced tight-binding models for elemental Si and N, and ordered binary Si-N systems
Gehrmann, J.; Pettifor, D.G.; Kolmogorov, A.N.; Reese, M.; Mrovec, M.; Elsässer, C.; Drautz, R.
Journal Article
2015Theoretical and experimental study of the core structure and mobility of dislocations and their influence on the ferroelectric polarization in perovskite KNbO3
Hirel, P.; Mark, A.F.; Castillo-Rodriguez, M.; Sigle, W.; Mrovec, M.; Elsässer, C.
Journal Article
2014Density-functional theory study of stability and subgap states of crystalline and amorphous Zn-Sn-O
Körner, W.; Elsässer, C.
Journal Article, Conference Paper
2014Lithium diffusion in the spinel phase Li4Ti5O12 and in the rocksalt phase Li7Ti5O12 of lithium titanate from first principles
Ziebarth, B.; Klinsmann, M.; Eckl, T.; Elsässer, C.
Journal Article
2014Potential-induced degradation in solar cells: Electronic structure and diffusion mechanism of sodium in stacking faults of silicon
Ziebarth, B.; Mrovec, M.; Elsässer, C.; Gumbsch, P.
Journal Article
2014Prediction of subgap states in Zn- and Sn-based oxides using various exchange-correlation functionals
Körner, W.; Urban, D.F.; Ramo, D.M.; Bristowe, P.D.; Elsässer, C.
Journal Article
2013Ab initio screening methodology applied to the search for new permanent magnetic materials
Drebov, N.; Martinez-Limia, A.; Kunz, L.; Gola, A.; Shigematsu, T.; Eckl, T.; Gumbsch, P.; Elsässer, C.
Journal Article
2013Alignment of ferroelectric polarization and defect complexes in copper-doped potassium niobate
Körbel, S.; Elsässer, C.
Journal Article
2013Analysis of a carbon dimer bound to a vacancy in iron using density functional theory and a tight binding model
Paxton, A.T.; Elsässer, C.
Journal Article
2013Atomistic modeling of Cu doping in the lead-free ferroelectric potassium sodium niobate
Körbel, S.
: Elsässer, C.; Hauff, E. von
Dissertation
2013Eigenschaften amorpher transparenter leitfähiger Oxide (a-TCOs)
Körner, W.; Elsässer, C.
Journal Article
2013Interactions of defect complexes and domain walls in CuO-doped ferroelectric (K,Na)NbO3
Eichel, R.-A.; Erünal, E.; Jakes, P.; Körbel, S.; Elsässer, C.; Kungl, H.; Acker, J.; Hoffmann, M.J.
Journal Article
2013Origin of subgap states in amorphous In-Ga-Zn-O
Körner, W.; Urban, D.F.; Elsässer, C.
Journal Article
2012Ab 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
2012Analysis 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
2012Atomistic simulation study of 110 dislocations in strontium titanate
Hirel, P.; Mrovec, M.; Elsässer, C.
Journal Article
2012Influence of the A/b stoichiometry on defect structure, sintering, and microstructure in undoped and Cu-doped KNN
Hoffmann, M.J.; Kungl, H.; Acker, J.; Elsässer, C.; Körbel, S.; Marton, P.; Eichel, R.-A.; Erünal, E.; Jakes, P.
Book Article
2012Nanostructure, 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
2011Ab initio and atomistic study of ferroelectricity in copper-doped potassium niobate
Körbel, S.; Elsässer, C.
Journal Article
2011Coexistence 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
2011Cu substitutionals and defect complexes in the lead-free ferroelectric knn
Kröbel, S.; Elsässer, C.
Conference Paper
2011CuO-doped NaNbO(3) antiferroelectrics: Impact of aliovalent doping and nonstoichiometry on the defect structure and formation of secondary phases
Erünal, E.; Jakes, P.; Körbel, S.; Acker, J.; Kungl, H.; Elsässer, C.; Hoffmann, M.J.; Eichel, R.A.
Journal Article
2011Density functional theory study for polycrystalline ZnO doped with Si or Nb
Körner, W.; Elsässer, C.
Journal Article
2011Density functional theory study of dopants in polycrystalline TiO2
Körner, W.; Elsässer, C.
Journal Article
2011Density functional theory study of stoichiometric and nonstoichiometric ZnO grain boundaries
Körner, W.; Bristowe, P.D.; Elsässer, C.
Journal Article
2011Development 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
2011Diffusion 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
2011First-principles density functional theory study of native point defects in Bi2Te3
Hashibon, A.; Elsässer, C.
Journal Article
2011First-principles study of structural and elastic properties of the tetragonal ferroelectric perovskite Pb(Zr0.50Ti0.50)O3
Marton, P.; Elsässer, C.
Journal Article
2011First-principles study of the interplay between grain boundaries and domain walls in ferroelectric PbTiO3
Marton, P.; Shimada, T.; Kitamura, T.; Elsässer, C.
Journal Article
2011Magnetic bond-order potential for iron
Mrovec, M.; Nguyen-Manh, D.; Elsässer, C.; Gumbsch, P.
Journal Article
2011Multiscale modeling for ferroelectric materials: A transition from the atomic level to phase-field modeling
Völker, B.; Marton, P.; Elsässer, C.; Kamlah, M.
Journal Article
2011Parameterization of tight-binding models from density functional theory calculations
Urban, A.; Reese, M.; Mrovec, M.; Elsässer, C.; Meyer, B.
Journal Article
2011Switching of a substitutional-iron/oxygen-vacancy defect complex in ferroelectric PbTiO3 from first principles
Marton, P.; Elsässer, C.
Journal Article
2010Approaches to atomistic triple-line properties from first-principles
Hashibon, A.; Elsässer, C.
Journal Article
2010Atomically smooth stress-corrosion cleavage of a hydrogen-implanted crystal
Moras, G.; Ciacchi, L.C.; Elsässer, C.; Gumbsch, P.; Vita, A. de
Journal Article
2010Atomistic simulations of lattice defects in tungsten
Mrovec, M.; Elsässer, C.; Gumbsch, P.
Conference Paper, Journal Article
2010Defect 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
2010Development 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
2010Electronic structure and total energy of interstitial hydrogen in iron: Tight-binding models
Paxton, A.T.; Elsässer, C.
Journal Article
2010First-principles density functional study of dopant elements at grain boundaries in ZnO
Körner, W.; Elsässer, C.
Journal Article
2010Pathways towards p-type oxide layers for optoelectronic applications
Szyszka, B.; Polenzky, C.; Loebmann, P.; Götzendorfer, S.; Elsaesser, C.; Körner, W.
Conference Paper
2010The structure of grain boundaries in strontium titanate: Theory, simulation, and electron microscopy
Elsässer, C. et al.
Journal Article
2010Theoretical 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
2009Ab initio and atomistic simulation of copper doping in the lead-free ferroelectric perovskite potassium sodium niobate
Körbel, S.; Elsässer, C.
Abstract
2009Ab 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
2009Atomistic simulations of lattice defects in tungsten
Mrovec, M.; Elsässer, C.; Gumbsch, P.
Conference Paper
2009Atomistic study of structure and stability of thin Ni films on Fe surfaces
Hashibon, A.; Schravendijk, P.; Elsässer, C.; Gumbsch, P.
Journal Article
2009Interactions between lattice dislocations and twin boundaries in tungsten: A comparative atomistic simulation study
Mrocev, M.; Elsässer, C.; Gumbsch, P.
Journal Article
2009Interstitial impurities at grain boundaries in metals
Janisch, R.; Elsässer, C.
Journal Article
2009A multidisciplinary approach towards advanced transparent conductive electrodes
Szyszka, B.; Georg, A.; Löbmann, P.; May, C.; Elsaesser, C.
Conference Paper
2009A 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
2009Schottky barriers at transition-metal/SrTiO3(001) interfaces
Mrovec, M.; Albina, J.-M.; Meyer, B.; Elsässer, C.
Journal Article
2009Structure and failure of Fcc/Bcc heterophase boundaries in metals
Hashibon, A.; Elsässer, C.; Gumbsch, P.
Conference Paper
2009Understanding the microscopic processes that govern the charge-induced deformation of carbon nanotubes
Pastewka, L.; Koskinen, P.; Elsässer, C.; Moseler, M.
Journal Article
2008Development of advanced transparent conductive electrodes for large-area opto-electronic devices
Szyszka, B.; Gombert, A.; Loebmann, P.; May, C.; Elsaesser, C.
Conference Paper
2008Development of advanced transparent conductive electrodes for large-area optoelectronic devices
Szyszka, B.; Gombert, A.; Loebmann, P.; May, C.; Elsaesser, C.
Conference Paper
2008First principles investigation of polarisation at interfaces in multilayered strontium titanate
Benedek, N.A.; Elsässer, C.; Finnis, M.W.
Conference Paper, Journal Article
2008First-principles density functional theory study of phase transformation in NbCr2 and TaCr2
Vedmedenko, O.; Rösch, F.; Elsässer, C.
Journal Article
2008Interatomic 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
2008Interatomic 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
2008Reversible relaxation at charged metal surfaces: An ab initio study
Umeno, Y.; Elsässer, C.; Meyer, B.; Gumbsch, P.; Weissmüller, J.
Journal Article
2007Ab initio study of electronic densities of states at copper-alumina interfaces
Hashibon, A.; Elsässer, C.; Rühle, M.
Journal Article
2007Atomistic modeling of hydrocarbon systems using analytic bond-order potentials
Mrovec, M.; Moseler, M.; Elsässer, C.; Gumbsch, P.
Journal Article
2007Bond-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
2007First-principles study of thermodynamical and mechanical stabilities of thin copper film on tantalum
Hashibon, A.; Elsässer, C.; Mishin, Y.; Gumbsch, P.
Journal Article
2007Structure, stability, and electronic properties of SrTiO3/LaAlO3 and SrTiO3/SrRuO3 interfaces
Albina, J.-M.; Mrovec, M.; Meyer, B.; Elsässer, C.
Journal Article
2006Ab initio density functional theory study of strain effects on ferroelectricity at PbTiO3 surfaces
Umeno, Y.; Shimada, T.; Kitamura, T.; Elsässer, C.
Journal Article
2006Ab 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
2006Ab initio study of surface stresses of charged Au films
Umeno, Y.; Weissmueller, J.; Elsaesser, C.; Meyer, B.; Gumbsch, P.
Conference Paper
2006Ab initio study of the critical thickness for ferroelectricity in ultrathin Pt/PbTiO3/Pt films
Umeno, Y.; Meyer, B.; Elsässer, C.; Gumbsch, P.
Journal Article
2006Atomistic simulations of dislocation-grain-boundary interactions in tungsten
Mrovec, M.; Cheng, Y.; Elsässer, C.; Gumbsch, P.
Conference Paper
2006A study of the semi-coherent ceramic SrTiO3/SrZrO3 interface by firstprinciples DFT calculations
Albina, J.M.; Mrovec, M.; Meyer, B.; Elsässer, C.
Conference Paper
2005Bonding of thin Pd films on (100)SrTiO3 substrates: Ab initio density functional theory investigations
Benthem, K. van; Elsässer, C.; Rühle, M.
Journal Article
2005Codoping and grain-boundary cosegregation of substitutional cations in alpha-Al2O3: A density-functional-theory study
Elsässer, C.; Elsässer, T.
Journal Article
2005Risse und Grenzflächen im Computer
Elsässer, C.; Gumbsch, P.
Journal Article
2005Structure at abrupt copper-alumina interfaces: An ab-initio study
Hashibon, A.; Elsässer, C.; Rühle, M.
Journal Article
2004Electronic correlations, magnetism, and structure of Fe-Al systems: An LDA+U study
Lechermann, F.; Fähnle, M.; Meyer, B.; Elsässer, C.
Journal Article
2004Werkstoffsimulation auf allen Skalen
Elsässer, C.; Moseler, M.
Journal Article
2003Ab-initio theory of grain-boundary segregation in alpha-alumina: Energetics, atomistic and electronic structures
Fabris, S.; Elsässer, C.
Conference Paper
2003Core-hole effect on the ELNES of SrTiO3: Experiment and theory
Benthem, K. van; Elsässer, C.; Rühle, M.
Journal Article
2003Core-hole effects on the ELNES of absorption edges in SrTiO3
Benthem, K. van; Elsässer, C.; Rühle, M.
Conference Paper, Journal Article
2003First-principles analysis of cation segregation at grain boundaries in alpha-Al2O3
Fabris, S.; Elsässer, C.
Journal Article
2003International workshop on the science and technology of alumina
Elsässer, C.; Heuer, A.H.; Rühle, M.; Wiederhorn, S.M.
Journal Article
2003Never ending sage of a simple boundary
Mrovec, M.; Ochs, T.; Elsässer, C.; Vitek, V.; Nguyen-Manh, D.; Pettifor, D.G.
Journal Article
2003Segregated light elements at grain boundaries in niobium and molybdenum
Janisch, R.; Elsässer, C.
Journal Article