Funktionale Oxide

Oxide sind als gute Isolatoren unersetzlich für die Mikroelektronik, weisen aber auch ferroelektrische, piezoelektrische, magnetische, multiferroische und supraleitende Eigenschaften auf. Dotierte können Oxide können zudem ausgesprochen gute elektrische Leiter sein.

Anwendungen reichen von Sensoren und Aktuatoren, über Gate-Barrieren für die Mikroelektronik, supraleitende Filter für den Mobilfunk, bis hin zu FRAM-Speichern, Infrarotdetektoren und selbstreinigenden Fliesen. Ionenleitende Oxide spielen in Brennstoffzellen und Batterien eine besondere Rolle. Da die Oxide durch intrinsische Sauerstoffdefekte in der Regel dotiert werden und Sauerstoff zudem leicht diffundiert, wird in der Oxidelektronik der Kontrolle der Sauerstoffkonzentration viel Aufmerksamkeit gewidmet.

Die elektronischen Eigenschaften der Oxide lassen sich jedoch auch durch Fremddotierung dramatisch verändern.
Unser Forschungsinteresse ist es, das Zusammenspiel von Defekten und funktionalen Eigenschaften mit Hilfe von first-principles Rechnungen aufzuklären.

Projekte

Derzeit arbeiten wir an folgenden Themen:

  • Dotierung bleifreier Piezokeramiken und Antiferroelektrika
  • Kinetik von Defekten und Domänenwänden
  • Versetzungen in Perowskitstrukturen
  • Relaxormaterialien für elektrokalorische Anwendungen
  • Polarisationsschalten in Perowskiten

Mehr erfahren

Unsere Publikationen zu den Themenfeldern:

Pforr, Florian ; Meyer, Kai-Christian ; Major, Marton ; Albe, Karsten ; Donner, Wolfgang ; Stuhr, Uwe ; Ivanov, Alexandre (2017):
Relaxation of dynamically disordered tetragonal platelets in the relaxor ferroelectric 0.964Na_1/2Bi_1/2TiO_3−0.036BaTi_O3.
In: Physical Review B, 96 (18), ISSN 2469-9950,
DOI: 10.1103/PhysRevB.96.184107,
[Artikel]

Meyer, Kai-Christian ; Koch, Leonie ; Albe, Karsten (2017):
Phase transformations in the relaxor Na_1/2 Bi_1/2 TiO_3 studied by means of density functional theory calculations.
In: Journal of the American Ceramic Society, 101 (1), S. 472-482. ISSN 00027820,
[Artikel]

Koch, Leonie ; Steiner, Sebastian ; Meyer, Kai-Christian ; Seo, In-Tae ; Albe, Karsten ; Frömling, Till (2017):
Ionic conductivity of acceptor doped sodium bismuth titanate: influence of dopants, phase transitions and defect associates.
In: Journal of Materials Chemistry C, 5 (35), S. 8958-8965. ISSN 2050-7526,
DOI: 10.1039/C7TC03031B,
[Artikel]

Meyer, Kai-Christian (2017):
Phase Transformation Kinetics and Oxygen Transport in the Relaxor Ferroelectric Na1/2Bi1/2TiO3 studied by First-Principles Calculations.
Darmstadt, Technische Universität,
[Dissertation]

Groszewicz, Pedro B. ; Gröting, Melanie ; Breitzke, Hergen ; Jo, Wook ; Albe, Karsten ; Buntkowsky, Gerd ; Rödel, Jürgen (2016):
Reconciling Local Structure Disorder and the Relaxor State in (Bi1/2Na1/2)TiO3-BaTiO3.
In: Scientific Reports, 6, S. 31739 (1-11). ISSN 2045-2322,
[Artikel]

Meyer, Kai-Christian ; Gröting, Melanie ; Albe, Karsten (2015):
Octahedral tilt transitions in the relaxor ferroelectric Na1/2Bi1/2TiO3.
In: Journal of Solid State Chemistry, 227, S. 117-122. ISSN 00224596,
[Artikel]

Gröting, Melanie ; Albe, Karsten (2014):
Comparative study of A-site order in the lead-free bismuth titanates M1/2Bi1/2TiO3.
In: Journal of Solid State Chemistry, 213, S. 138-144. ISSN 00224596,
[Artikel]

Gröting, Melanie (2013):
Ab-initio Calculations of the Relaxor Ferroelectric Na1/2Bi1/2TiO3 and its Solid Solutions.
TU Darmstadt,
[Dissertation]

Gröting, Melanie ; Kornev, Igor ; Dkhil, Brahim ; Albe, Karsten (2012):
Pressure-induced phase transitions and structure of chemically ordered nanoregions in the lead-free relaxor ferroelectric Na_{1/2}Bi_{1/2}TiO_{3}.
In: Physical Review B, 86 (13), S. 134118(1-10). American Physical Society, ISSN 1098-0121,
[Artikel]

Gröting, Melanie ; Hayn, Silke ; Albe, Karsten (2011):
Chemical order and local structure of the lead-free relaxor ferroelectric (Na1/2Bi1/2)TiO3.
In: Journal of Solid State Chemistry, 184 (8), S. 2041-2046. Elsevier Science Publishing Company, [Artikel]

Rohrer, Jochen ; Albe, Karsten (2021):
Thermodynamic stability and electronic structure of pristine wurtzite ZnO{0001} inversion domain boundaries.
In: Physical Review Materials, 5 (2), S. 023601. American Physical Society, e-ISSN 2475-9953,
DOI: 10.1103/PhysRevMaterials.5.023601,
[Artikel]

Vorotiahin, Ivan S. ; Morozovska, Anna N. ; Genenko, Yuri A. (2020):
Hierarchy of domain reconstruction processes due to charged defect migration in acceptor doped ferroelectrics.
184, In: Acta Materialia, 2020, S. 267-283. Elsevier, ISSN 13596454, e-ISSN 1873-2453,
DOI: 10.1016/j.actamat.2019.11.048,
[Artikel]

Khachaturyan, R. ; Schultheiß, Jan ; Koruza, Jurij ; Genenko, Yuri A. (2019):
Stochastic model of dispersive multi-step polarization switching in ferroelectrics due to spatial electric field distribution.
In: Applied Physics Letters, 114 (22), S. 222902(1)-222902(5). AIP Publishing, ISSN 0003-6951,
DOI: 10.1063/1.5099235,
[Artikel]

Vorotiahin, Ivan (2019):
Domain formation and switching kinetics in thin ferroelectric films conditioned by flexoelectricity, surface screening and chemical strains.
Darmstadt, Technische Universität,
[Dissertation]

Khachaturyan, Ruben (2019):
POLARIZATION SWITCHING KINETICS IN FERROELECTRIC CERAMICS.
Darmstadt, Technische Universität,
[Dissertation]

Khachaturyan, R. ; Genenko, Y. A. (2018):
Correlated polarization-switching kinetics in bulk polycrystalline ferroelectrics. II. Impact of crystalline phase symmetries.
In: Physical Review B, 98 (13), S. 134106 (1-14). ISSN 2469-9950,
DOI: 10.1103/PhysRevB.98.134106,
[Artikel]

Genenko, Yuri A. ; Khachaturyan, R. ; Schultheiß, Jan ; Ossipov, Alexander ; Daniels, John E. ; Koruza, Jurij (2018):
Stochastic multistep polarization switching in ferroelectrics.
In: Physical Review B, 97 (14), S. 144101. American Physical Society, ISSN 1098-0121,
DOI: 10.1103/PhysRevB.97.144101,
[Artikel]

Khachaturyan, Ruben ; Wehner, Jens ; Genenko, Yuri A. (2017):
Correlated polarization-switching kinetics in bulk polycrystalline ferroelectrics: A self-consistent mesoscopic switching model.
In: Physical Review B, 96 (5), S. 054113 (1--10). ISSN 2469-9950,
[Artikel]

Khachaturyan, R. ; Zhukov, Sergey ; Schultheiß, Jan ; Galassi, C. ; Reimuth, C. ; Koruza, Jurij ; Seggern, Heinz von ; Genenko, Yuri A. (2017):
Polarization-switching dynamics in bulk ferroelectrics with isometric and oriented anisometric pores.
In: Journal of Physics D: Applied Physics, 50, S. 045303 (1--14). IOP Publishing, ISSN 0022-3727,
[Artikel]

Zhukov, S. ; Glaum, Julia ; Kungl, Hans ; Sapper, Eva ; Dittmer, Robert ; Genenko, Yuri A. ; Seggern, Heinz von (2016):
Fatigue effect on polarization switching dynamics in polycrystalline bulk ferroelectrics.
In: Journal of Applied Physics, 120 (6), S. 064103-1. ISSN 0021-8979,
[Artikel]

Zhukov, Sergey ; Genenko, Yuri A. ; Koruza, Jurij ; Schultheiß, Jan ; Seggern, Heinz von ; Sakamoto, Wataru ; Ichikawa, Hiroki ; Murata, Tatsuro ; Hayashi, Koichiro ; Yogo, Toshinobu (2016):
Effect of texturing on polarization switching dynamics in ferroelectric ceramics.
In: Applied Physics Letters, 108 (1), S. 012907. American Institute of Physics, Melville, NY, USA, ISSN 0003-6951,
DOI: 10.1063/1.4939684,
[Artikel]

Zuo, Yinan ; Genenko, Yuri A. ; Xu, Bai-Xiang (2014):
Charge compensation of head-to-head and tail-to-tail domain walls in barium titanate and its influence on conductivity.
In: Journal of Applied Physics, 116 (4), S. 044109(1-6). ISSN 0021-8979,
[Artikel]

Zuo, Yinan ; Genenko, Yuri A. ; Klein, Andreas ; Stein, Peter ; Xu, Bai-Xiang (2014):
Domain wall stability in ferroelectrics with space charges.
In: Journal of Applied Physics, 115 (8), S. 084110. ISSN 0021-8979,
[Artikel]

Zhukov, Sergey ; Kungl, Hans ; Genenko, Yuri A. ; Seggern, Heinz von (2014):
Statistical electric field and switching time distributions in PZT 1Nb2Sr ceramics: Crystal- and microstructure effects.
In: Journal of Applied Physics, 115 (1), S. 014103(1-13). ISSN 00218979,
[Artikel]

Genenko, Yuri A. ; Wehner, Jens ; Seggern, Heinz von (2013):
Self-consistent model of polarization switching kinetics in disordered ferroelectrics.
In: Journal of Applied Physics, 114 (8), S. 084101(1-6). AIP Publishing LLC, ISSN 00218979,
[Artikel]

Erhart, Paul ; Träskelin, Petra ; Albe, Karsten (2013):
Formation and switching of defect dipoles in acceptor-doped lead titanate: A kinetic model based on first-principles calculations.
In: Physical Review B, 88 (2), S. 024107(1-10). American Physical Society, ISSN 1098-0121,
[Artikel]

Pforr, Florian ; Meyer, Kai-Christian ; Major, Marton ; Albe, Karsten ; Donner, Wolfgang ; Stuhr, Uwe ; Ivanov, Alexandre (2017):
Relaxation of dynamically disordered tetragonal platelets in the relaxor ferroelectric 0.964Na_1/2Bi_1/2TiO_3−0.036BaTi_O3.
In: Physical Review B, 96 (18), ISSN 2469-9950,
DOI: 10.1103/PhysRevB.96.184107,
[Artikel]

Meyer, Kai-Christian ; Koch, Leonie ; Albe, Karsten (2017):
Phase transformations in the relaxor Na_1/2 Bi_1/2 TiO_3 studied by means of density functional theory calculations.
In: Journal of the American Ceramic Society, 101 (1), S. 472-482. ISSN 00027820,
[Artikel]

Meyer, Kai-Christian (2017):
Phase Transformation Kinetics and Oxygen Transport in the Relaxor Ferroelectric Na1/2Bi1/2TiO3 studied by First-Principles Calculations.
Darmstadt, Technische Universität,
[Dissertation]

Groszewicz, Pedro B. ; Gröting, Melanie ; Breitzke, Hergen ; Jo, Wook ; Albe, Karsten ; Buntkowsky, Gerd ; Rödel, Jürgen (2016):
Reconciling Local Structure Disorder and the Relaxor State in (Bi1/2Na1/2)TiO3-BaTiO3.
In: Scientific Reports, 6, S. 31739 (1-11). ISSN 2045-2322,
[Artikel]

Ma, Yang-Bin ; Albe, Karsten ; Xu, Bai-Xiang (2015):
Monte Carlo simulations of the electrocaloric effect in relaxor ferroelectrics.
In: IEEE Proceedings of the 2015 IEEE International Symposium on Application of Ferroelectrics (ISAF),
[Konferenzveröffentlichung]

Meyer, Kai-Christian ; Gröting, Melanie ; Albe, Karsten (2015):
Octahedral tilt transitions in the relaxor ferroelectric Na1/2Bi1/2TiO3.
In: Journal of Solid State Chemistry, 227, S. 117-122. ISSN 00224596,
[Artikel]

Ma, Yang-Bin ; Albe, Karsten ; Xu, Bai-Xiang (2015):
Lattice-based Monte Carlo simulations of the electrocaloric effect in ferroelectrics and relaxor ferroelectrics.
In: Physical Review B, 91 (18), S. 184108(1-13). American Physical Society, [Artikel]

Kalcher, Constanze (2014):
Monte Carlo Simulations of the Electrocaloric Effect in Relaxor Ferroelectrics.
TU Darmstadt, [Masterarbeit]

Gröting, Melanie (2013):
Ab-initio Calculations of the Relaxor Ferroelectric Na1/2Bi1/2TiO3 and its Solid Solutions.
TU Darmstadt,
[Dissertation]

Gröting, Melanie ; Kornev, Igor ; Dkhil, Brahim ; Albe, Karsten (2012):
Pressure-induced phase transitions and structure of chemically ordered nanoregions in the lead-free relaxor ferroelectric Na_{1/2}Bi_{1/2}TiO_{3}.
In: Physical Review B, 86 (13), S. 134118(1-10). American Physical Society, ISSN 1098-0121,
[Artikel]

Gröting, Melanie ; Hayn, Silke ; Albe, Karsten (2011):
Chemical order and local structure of the lead-free relaxor ferroelectric (Na1/2Bi1/2)TiO3.
In: Journal of Solid State Chemistry, 184 (8), S. 2041-2046. Elsevier Science Publishing Company, [Artikel]

Koch, Leonie ; Steiner, Sebastian ; Meyer, Kai-Christian ; Seo, In-Tae ; Albe, Karsten ; Frömling, Till (2017):
Ionic conductivity of acceptor doped sodium bismuth titanate: influence of dopants, phase transitions and defect associates.
In: Journal of Materials Chemistry C, 5 (35), S. 8958-8965. ISSN 2050-7526,
DOI: 10.1039/C7TC03031B,
[Artikel]

Meyer, Kai-Christian ; Albe, Karsten (2017):
Influence of phase transitions and defect associates on the oxygen migration in the ion conductor Na_1/2Bi_1/2TiO_3.
In: J. Mater. Chem. A, 5 (9), S. 4368-4375. ISSN 2050-7488,
[Artikel]

Ma, Yang-Bin ; Grünebohm, Anna ; Meyer, Kai-Christian ; Albe, Karsten ; Xu, Bai-Xiang (2016):
Positive and negative electrocaloric effect in BaTiO3 in the presence of defect dipoles.
In: Physical Review B, 94 (9), S. 094113. ISSN 2469-9950,
[Artikel]

Erhart, Paul ; Albe, Karsten (2015):
Dopants and dopant–vacancy complexes in tetragonal lead titanate: A systematic first principles study.
In: Computational Materials Science, 103, S. 224-230. Elsevier Science Publishing, ISSN 09270256,
[Artikel]

Erhart, Paul ; Träskelin, Petra ; Albe, Karsten (2013):
Formation and switching of defect dipoles in acceptor-doped lead titanate: A kinetic model based on first-principles calculations.
In: Physical Review B, 88 (2), S. 024107(1-10). American Physical Society, ISSN 1098-0121,
[Artikel]

Eichel, Rüdiger-A. ; Erhart, Paul ; Träskelin, Petra ; Albe, Karsten ; Kungl, Hans ; Hoffmann, Michael J. (2008):
Defect-Dipole Formation in Copper-Doped PbTiO3 Ferroelectrics.
In: Physical Review Letters, 100 (9), S. 095504-1. American Physical Society, ISSN 0031-9007,
[Artikel]

Rohrer, Jochen ; Albe, Karsten (2021):
Thermodynamic stability and electronic structure of pristine wurtzite ZnO{0001} inversion domain boundaries.
In: Physical Review Materials, 5 (2), S. 023601. American Physical Society, e-ISSN 2475-9953,
DOI: 10.1103/PhysRevMaterials.5.023601,
[Artikel]

Gassmann, Jürgen ; Yampolskii, Sergey V. ; Genenko, Yuri A. ; Reusch, Thilo C.G. ; Klein, Andreas (2016):
Functional Interfaces for Transparent Organic Electronic Devices: Consistent Description of Charge Injection by Combining In Situ XPS and Current Voltage Measurements with Self-Consistent Modeling.
In: The Journal of Physical Chemistry C, 120 (19), S. 10466-10475. ISSN 1932-7447,
[Artikel]

Agoston, Peter (2011):
Point defect and surface properties of In2O3 and SnO2: A comparative study by first-principles methods.
Darmstadt, TU Darmstadt,
[Dissertation]

Hohmann, Mareike V. ; Ágoston, Péter ; Wachau, André ; Bayer, Thorsten J. M. ; Broetz, Joachim ; Albe, Karsten ; Klein, Andreas (2011):
Orientation dependent ionization potential of In2O3: A natural source for inhomogeneous barrier formation at electrode interfaces in organic electronics.
In: Journal of Physics: Condensed Matter, 23 (33), S. 334203. IOP Publishing, ISSN 0953-8984,
[Artikel]

Agoston, Peter ; Albe, Karsten (2011):
Thermodynamic stability, stoichiometry, and electronic structure of bcc-In2O3 surfaces.
In: Phys. Rev. B, 84 (045311), S. 1-20. American Physical Society, [Artikel]

Agoston, Peter ; Albe, Karsten (2011):
Disordered reconstructions of the reduced SnO2-(110) surface.
In: Surf. Sci., 605 (7-8), S. 714-722. Elsevier Science Publishing Company, [Artikel]

Ágoston, Péter ; Albe, Karsten ; Nieminen, Risto M. ; Puska, Martti J. (2011):
Ágoston et al. Reply: Comment on "Intrinsic n-type Behavior in Transparent Conducting Oxides: A Comparative Hybrid-Functional Study of In2O3, SnO2 and ZnO”.
In: Physical Review Letters, 106 (6), S. 069602(1-1). ISSN 0031-9007,
[Artikel]

Koerber, Christoph ; Wachau, André ; Agoston, Peter ; Albe, Karsten ; Klein, Andreas (2011):
Self-limited oxygen exchange kinetics at SnO2 surfaces.
In: Phys. Chem. Chem. Phys., 13 (8), S. 3223-3226. Royal Society of Chemistry Publishing, [Artikel]

Agoston, Peter ; Koerber, Christoph ; Klein, Andreas ; Puska, Martti J. ; Nieminen, Risto M. ; Albe, Karsten (2010):
Limits for n-type doping in In2O3 and SnO2: A theoretical approach by first-principles calculations using hybrid-functional methodology.
In: Journal of Applied Physics, 108 (5), S. 053511. ISSN 00218979,
[Artikel]

Suffner, Jens ; Agoston, Peter ; Kling, Jens ; Hahn, Horst (2010):
Chemical vapor synthesis of fluorine-doped SnO2 (FTO) nanoparticles.
In: J. Nanoparticle Res., 12 (7), S. 2579-2588. Springer, ISSN 1388-0764,
[Artikel]

Ágoston, Péter ; Albe, Karsten ; Niemann, Risto M. ; Puska, Martti J. (2009):
Intrinsic n-Type Behavior in Transparent Conducting Oxides: A Comparative Hybrid-Functional Study of In_{2}O_{3}, SnO_{2}, and ZnO.
In: Physical Review Letters, 103 (24), S. 245501(1-4). ISSN 0031-9007,
[Artikel]

Körber, Christoph ; Ágoston, Péter ; Klein, Andreas (2009):
Surface and bulk properties of sputter deposited undoped and Sb-doped SnO2 thin films.
In: Sensors and Actuators B: Chemical, 139 (2), S. 665-672. Elsevier Science Publishing Company, ISSN 09254005,
[Artikel]

Agoston, Peter ; Albe, Karsten (2009):
Formation entropies of intrinsic point defects in cubic In2O3 from first-principles density functional theory calculations.
In: Phys. Chem. Chem. Phys., 11 (17), S. 3226-3232. Royal Society of Chemistry Publishing, [Artikel]

Erhart, Paul (2006):
Intrinsic Point Defects in Zinc Oxide: Modeling of Structural, Electronic, Thermodynamic and Kinetic Properties.
Darmstadt, Technische Universität, TU Darmstadt,
[Dissertation]

Erhart, Paul ; Juslin, Niklas ; Goy, Oliver ; Nordlund, Kai ; Müller, Ralf ; Albe, Karsten (2006):
Analytic bond-order potential for atomistic simulations of zinc oxide.
In: Journal of Physics: Condensed Matter, 18 (29), S. 6585-6605. IOP Publishing, ISSN 0953-8984,
[Artikel]

Erhart, Paul ; Albe, Karsten ; Klein, Andreas (2006):
First-principles study of intrinsic point defects in ZnO: Role of band structure, volume relaxation, and finite-size effects.
In: Physical Review B, 73 (20), S. 205203-1. American Physical Society, ISSN 1098-0121,
[Artikel]

Erhart, Paul ; Albe, Karsten (2006):
First-principles study of migration mechanisms and diffusion of oxygen in zinc oxide.
In: Physical Review B, 73 (11), S. 115207-1. American Physical Society, ISSN 1098-0121,
[Artikel]

Erhart, Paul ; Klein, Andreas ; Albe, Karsten (2005):
First-principles study of the structure and stability of oxygen defects in zinc oxide.
In: Physical Review B, 72 (8), S. 085213-1-085213-7. American Physical Society, ISSN 1098-0121,
[Artikel]