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Meyer, Kai-Christian ; Albe, Karsten :
Influence of phase transitions and defect associates on the oxygen migration in the ion conductor Na_1/2Bi_1/2TiO_3.
[Online-Edition: http://doi.org/10.1039/C6TA10566A]
In: J. Mater. Chem. A, 5 (9) pp. 4368-4375. ISSN 2050-7488
[Artikel], (2017)

Ma, Yang-Bin ; Molin, Christian ; Shvartsman, Vladimir V. ; Gebhardt, Sylvia ; Lupascu, Doru C. ; Albe, Karsten ; Xu, Bai-Xiang :
State transition and electrocaloric effect of BaZr_xTi_1-xO_3: Simulation and experiment.
In: J. Appl. Phys., 121 (2) 024103. ISSN 0021-8979
[Artikel], (2017)

Brink, Tobias ; Koch, Leonie ; Albe, Karsten :
Structural origins of the boson peak in metals: From high-entropy alloys to metallic glasses.
[Online-Edition: http://dx.doi.org/10.1103/PhysRevB.94.224203]
In: Physical Review B, 94 (22) 224203(1. ISSN 2469-9950
[Artikel], (2016)

Ma, Yang-Bin ; Novak, Nikola ; Albe, Karsten ; Xu, Bai-Xiang :
Optimized electrocaloric effect by field reversal: Analytical model.
[Online-Edition: http://dx.doi.org/10.1063/1.4968006]
In: Applied Physics Letters, 109 (202906) pp. 1-5. ISSN 0003-6951
[Artikel], (2016)

Ma, Yang-Bin ; Novak, Nikola ; Koruza, Jurij ; Yang, Tongqing ; Albe, Karsten ; Xu, Bai-Xiang :
Enhanced electrocaloric cooling in ferroelectric single crystals by electric field reversal.
[Online-Edition: http://dx.doi.org/10.1103/PhysRevB.94.100104]
In: Physical Review B, 94 (10) 100104 (1. ISSN 2469-9950
[Artikel], (2016)

Ma, Yang-Bin ; Grünebohm, Anna ; Meyer, Kai-Christian ; Albe, Karsten ; Xu, Bai-Xiang :
Positive and negative electrocaloric effect in BaTiO3 in the presence of defect dipoles.
[Online-Edition: http://dx.doi.org/10.1103/PhysRevB.94.094113]
In: Physical Review B, 94 (9) 094113. ISSN 2469-9950
[Artikel], (2016)

Sicolo, Sabrina ; Albe, Karsten :
First-principles calculations on structure and properties of amorphous Li5P4O8N3 (LiPON).
[Online-Edition: http://dx.doi.org/10.1016/j.jpowsour.2016.09.059]
In: Journal of Power Sources, 331 pp. 382-390. ISSN 03787753
[Artikel], (2016) (Eingereicht)

Groszewicz, Pedro B. ; Gröting, Melanie ; Breitzke, H. ; Jo, Wook ; Albe, Karsten ; Buntkowsky, G. ; Rödel, Jürgen :
Reconciling Local Structure Disorder and the Relaxor State in (Bi1/2Na1/2)TiO3-BaTiO3.
[Online-Edition: http://www.nature.com/scientificreports]
In: Scientific reports, 6 (31739) ISSN 2045-2322
[Artikel], (2016)

Groszewicz, Pedro B. ; Gröting, Melanie ; Breitzke, Hergen ; Jo, Wook ; Albe, Karsten ; Buntkowsky, Gerd ; Rödel, Jürgen :
Reconciling Local Structure Disorder and the Relaxor State in (Bi1/2Na1/2)TiO3-BaTiO3.
[Online-Edition: http://doi.org/10.1038/srep31739]
In: Scientific Reports, 6 31739 (1-11). ISSN 2045-2322
[Artikel], (2016)
Note:

SFB 595

Adjaoud, Omar ; Albe, Karsten :
Interfaces and interphases in nanoglasses: Surface segregation effects and their implications on structural properties.
[Online-Edition: http://dx.doi.org/10.1016/j.actamat.2016.05.002]
In: Acta Materialia, 113 pp. 284-292. ISSN 13596454
[Artikel], (2016)

Brink, Tobias ; Peterlechner, Martin ; Rösner, Harald ; Albe, Karsten ; Wilde, Gerhard :
Influence of Crystalline Nanoprecipitates on Shear-Band Propagation in Cu-Zr-Based Metallic Glasses.
[Online-Edition: http://dx.doi.org/10.1103/PhysRevApplied.5.054005]
In: Physical Review Applied, 5 (5) 054005-(1. ISSN 2331-7019
[Artikel], (2016)

Abou-Ras, Daniel ; Schmidt, Sebastian S. ; Schäfer, Norbert ; Kavalakkatt, Jaison ; Rissom, Thorsten ; Unold, Thomas ; Kirchartz, Thomas ; Simsek Sanli, Ekin ; van Aken, Peter A. ; Ramasse, Quentin M. ; Kleebe, Hans-Joachim ; Azulay, Doron ; Balberg, Isaac ; Millo, Oded ; Cojocaru-Mirédin, Oana ; Barragan-Yani, Daniel ; Albe, Karsten ; Haarstrich, Jakob ; Ronning, Carsten :
Compositional and electrical properties of line and planar defects in Cu(In,Ga)Se2thin films for solar cells - a review.
[Online-Edition: http://dx.doi.org/10.1002/pssr.201510440]
In: physica status solidi (RRL) - Rapid Research Letters pp. 1-13. ISSN 18626254
[Artikel], (2016)

Lenchuk, Olena ; Rohrer, Jochen ; Albe, Karsten :
Atomistic modelling of zirconium and silicon segregation at twist and tilt grain boundaries in molybdenum.
[Online-Edition: http://dx.doi.org/10.1007/s10853-015-9494-y]
In: Journal of Materials Science, 51 pp. 1873-1881. ISSN 0022-2461
[Artikel], (2015)

Bhat, Shrikant ; Wiehl, Leonore ; Molina-Luna, Leopoldo ; Mugnaioli, Enrico ; Lauterbach, Stefan ; Sicolo, Sabrina ; Kroll, Peter ; Duerrschnabel, Michael ; Nishiyama, Norimasa ; Kolb, Ute ; Albe, Karsten ; Kleebe, Hans-Joachim ; Riedel, Ralf :
High-Pressure Synthesis of Novel Boron Oxynitride B6N4O3with Sphalerite Type Structure.
[Online-Edition: http://dx.doi.org/10.1021/acs.chemmater.5b01706]
In: Chemistry of Materials, 27 (17) pp. 5907-5914. ISSN 0897-4756
[Artikel], (2015)

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

Meyer, Kai-Christian ; Gröting, Melanie ; Albe, Karsten :
Octahedral tilt transitions in the relaxor ferroelectric Na1/2Bi1/2TiO3.
[Online-Edition: http://dx.doi.org/10.1016/j.jssc.2015.03.023]
In: Journal of Solid State Chemistry, 227 pp. 117-122. ISSN 00224596
[Artikel], (2015)

Erhart, Paul ; Albe, Karsten :
Dopants and dopant–vacancy complexes in tetragonal lead titanate: A systematic first principles study.
[Online-Edition: http://dx.doi.org/10.1016/j.commatsci.2015.02.029]
In: Computational Materials Science, 103 pp. 224-230. ISSN 09270256
[Artikel], (2015)

Rohrer, Jochen ; Moradabadi, Ashkan ; Albe, Karsten ; Kaghazchi, Payam :
On the origin of anisotropic lithiation of silicon.
[Online-Edition: http://dx.doi.org/10.1016/j.jpowsour.2015.05.057]
In: Journal of Power Sources, 293 pp. 221-227. ISSN 03787753
[Artikel], (2015)

Ngô, Bao-Nam Dinh ; Stukowski, Alexander ; Mameka, Nadiia ; Markmann, Jürgen ; Albe, Karsten ; Weissmüller, Jörg :
Anomalous compliance and early yielding of nanoporous gold.
In: Acta Materialia, 93 pp. 144-155.
[Artikel], (2015)

Ma, Yang-Bin ; Albe, Karsten ; Xu, Bai-Xiang :
Lattice-based Monte Carlo simulations of the electrocaloric effect in ferroelectrics and relaxor ferroelectrics.
[Online-Edition: http://dx.doi.org/10.1103/PhysRevB.91.184108]
In: Physical Review B, 91 (18) 184108(1-13).
[Artikel], (2015)

Brink, Tobias ; Şopu, Daniel ; Albe, Karsten :
Solid-state amorphization of Cu nanolayers embedded in aCu64Zr36glass.
[Online-Edition: http://dx.doi.org/10.1103/PhysRevB.91.184103]
In: Physical Review B, 91 (18) 184103(1-10). ISSN 1098-0121
[Artikel], (2015)

Şopu, Daniel ; Albe, Karsten :
Influence of grain size and composition, topology and excess free volume on the deformation behavior of Cu–Zr nanoglasses.
[Online-Edition: http://dx.doi.org/10.3762/bjnano.6.56]
In: Beilstein Journal of Nanotechnology, 6 pp. 537-545. ISSN 2190-4286
[Artikel], (2015)

Genenko, Yuri A. ; Glaum, Julia ; Hoffmann, Michael J. ; Albe, Karsten :
Mechanisms of aging and fatigue in ferroelectrics.
[Online-Edition: http://dx.doi.org/10.1016/j.mseb.2014.10.003]
In: Materials Science and Engineering: B, 192 pp. 52-82. ISSN 09215107
[Artikel], (2015)
Note:

SFB 595 Cooperation C1, C5, D1, T2

Hausbrand, René ; Cherkashinin, Gennady ; Ehrenberg, Helmut ; Gröting, Melanie ; Albe, Karsten ; Hess, Christian ; Jaegermann, Wolfram :
Fundamental degradation mechanisms of layered oxide Li-ion battery cathode materials: Methodology, insights and novel approaches.
[Online-Edition: http://dx.doi.org/10.1016/j.mseb.2014.11.014]
In: Materials Science and Engineering: B, 192 pp. 3-15. ISSN 09215107
[Artikel], (2015)
Note:

SFB 595 Cooperation A3, B4, B8, C1

Witte, Wolfram ; Abou-Ras, Daniel ; Albe, Karsten ; Bauer, Gottfried H. ; Bertram, Frank ; Boit, Christian ; Brüggemann, Rudolf ; Christen, Jürgen ; Dietrich, Jens ; Eicke, Axel ; Hariskos, Dimitrios ; Maiberg, Matthias ; Mainz, Roland ; Meessen, Max ; Müller, Mathias ; Neumann, Oliver ; Orgis, Thomas ; Paetel, Stefan ; Pohl, Johan ; Rodriguez-Alvarez, Humberto ; Scheer, Roland ; Schock, Hans-Werner ; Unold, Thomas ; Weber, Alfons ; Powalla, Michael :
Gallium gradients in Cu(In,Ga)Se2 thin-film solar cells.
[Online-Edition: http://dx.doi.org/10.1002/pip.2485]
In: Progress in Photovoltaics: Research and Applications, 23 pp. 717-733. ISSN 10627995
[Artikel], (2015)

Lenchuk, Olena ; Rohrer, Jochen ; Albe, Karsten :
Solubility of zirconium and silicon in molybdenum studied by first-principles calculations.
[Online-Edition: http://dx.doi.org/10.1016/j.scriptamat.2014.10.007]
In: Scripta Materialia, 97 pp. 1-4. ISSN 13596462
[Artikel], (2015)

Gassmann, Andrea ; Yampolskii, Sergey V. ; Klein, Andreas ; Albe, Karsten ; Vilbrandt, Nicole ; Pekkola, Oili ; Genenko, Yuri A. ; Rehahn, Matthias ; von Seggern, Heinz :
Study of electrical fatigue by defect engineering in organic light-emitting diodes.
[Online-Edition: http://dx.doi.org/10.1016/j.mseb.2014.10.014]
In: Materials Science and Engineering: B, 192 pp. 26-51. ISSN 09215107
[Artikel], (2015)
Note:

SFB 595 Cooperation A5, C2, C5, D3, D4

Gröting, Melanie ; Albe, Karsten :
Comparative study of A-site order in the lead-free bismuth titanates M1/2Bi1/2TiO3.
[Online-Edition: http://dx.doi.org/10.1016/j.jssc.2014.02.017]
In: Journal of Solid State Chemistry, 213 pp. 138-144. ISSN 00224596
[Artikel], (2014)
Note:

SFB 595 C1

Gröting, Melanie ; Albe, Karsten :
Theoretical prediction of morphotropic compositions in Na1/2Bi1/2TiO3-based solid solutions from transition pressures.
[Online-Edition: http://dx.doi.org/10.1103/PhysRevB.89.054105]
In: Physical Review B, 89 (5) 054105(1-9). ISSN 1098-0121
[Artikel], (2014)
Note:

SFB 595 C1

Albe, Karsten ; Ritter, Yvonne ; Şopu, Daniel :
Enhancing the plasticity of metallic glasses: Shear band formation, nanocomposites and nanoglasses investigated by molecular dynamics simulations.
[Online-Edition: http://dx.doi.org/10.1016/j.mechmat.2013.06.004]
In: Mechanics of Materials, 67 pp. 94-103. ISSN 01676636
[Artikel], (2013)

Kobler, Aaron ; Lohmiller, Jochen ; Schäfer, Jonathan ; Kerber, Michael ; Castrup, Anna ; Kashiwar, Ankush ; Gruber, Patric A. ; Albe, Karsten ; Hahn, Horst ; Kübel, Christian :
Deformation-induced grain growth and twinning in nanocrystalline palladium thin films.
[Online-Edition: http://dx.doi.org/10.3762/bjnano.4.64]
In: Beilstein Journal of Nanotechnology, 4 pp. 554-566. ISSN 2190-4286
[Artikel], (2013)

Schäfer, Jonathan ; Albe, Karsten :
Plasticity of nanocrystalline alloys with chemical order: on the strength and ductility of nanocrystalline Ni–Fe.
[Online-Edition: http://dx.doi.org/10.3762/bjnano.4.63]
In: Beilstein Journal of Nanotechnology, 4 pp. 542-553. ISSN 2190-4286
[Artikel], (2013)

Rohrer, Jochen ; Albe, Karsten :
Insights into Degradation of Si Anodes from First-Principle Calculations.
[Online-Edition: http://dx.doi.org/10.1021/jp401379d]
In: The Journal of Physical Chemistry C, 117 (37) pp. 18796-18803. ISSN 1932-7447
[Artikel], (2013)

Li, Shunyi ; Morasch, Jan ; Klein, Andreas ; Chirila, Christina ; Pintilie, Lucian ; Jia, Lichao ; Ellmer, Klaus ; Naderer, Michael ; Reichmann, Klaus ; Gröting, Melanie ; Albe, Karsten :
Influence of orbital contributions to the valence band alignment of Bi2O3, Fe2O3, BiFeO3, and Bi0.5Na0.5TiO3.
[Online-Edition: http://dx.doi.org/10.1103/PhysRevB.88.045428]
In: Physical Review B, 88 (4) 045428. ISSN 1098-0121
[Artikel], (2013)
Note:

SFB 595 Cooperation B7, C1

Erhart, Paul ; Träskelin, Petra ; Albe, Karsten :
Formation and switching of defect dipoles in acceptor-doped lead titanate: A kinetic model based on first-principles calculations.
[Online-Edition: http://dx.doi.org/10.1103/PhysRevB.88.024107]
In: Physical Review B, 88 (2) 024107(1-10). ISSN 1098-0121
[Artikel], (2013)
Note:

SFB 595 C1

Pohl, Johan ; Albe, Karsten :
Intrinsic point defects in CuInSe_{2} and CuGaSe_{2} as seen via screened-exchange hybrid density functional theory.
[Online-Edition: http://dx.doi.org/10.1103/PhysRevB.87.245203]
In: Physical Review B, 87 (24) 245203-(16). ISSN 1098-0121
[Artikel], (2013)

Tolvanen, Antti ; Albe, Karsten :
Plasticity of Cu nanoparticles: Dislocation-dendrite-induced strain hardening and a limit for displacive plasticity.
[Online-Edition: http://dx.doi.org/10.3762/bjnano.4.17]
In: Beilstein Journal of Nanotechnology, 4 pp. 173-179. ISSN 2190-4286
[Artikel], (2013)

Schäfer, Jonathan ; Stukowski, Alexander ; Albe, Karsten :
On the hierarchy of deformation processes in nanocrystalline alloys: Grain boundary mediated plasticity vs. dislocation slip.
[Online-Edition: http://dx.doi.org/10.1063/1.4821763]
In: Journal of Applied Physics, 114 (14) p. 143501. ISSN 00218979
[Artikel], (2013)

Gröting, Melanie ; Kornev, Igor ; Dkhil, Brahim ; Albe, Karsten :
Pressure-induced phase transitions and structure of chemically ordered nanoregions in the lead-free relaxor ferroelectric Na_{1/2}Bi_{1/2}TiO_{3}.
[Online-Edition: http://dx.doi.org/10.1103/PhysRevB.86.134118]
In: Physical Review B, 86 (13) 134118(1-10). ISSN 1098-0121
[Artikel], (2012)
Note:

SFB 595 C1

Schäfer, Jonathan ; Albe, Karsten :
Competing deformation mechanisms in nanocrystalline metals and alloys: Coupled motion versus grain boundary sliding.
[Online-Edition: http://dx.doi.org/10.1016/j.actamat.2012.07.044]
In: Acta Materialia, 60 (17) pp. 6076-6085.
[Artikel], (2012)

Diehm, P. Manuel ; Ágoston, Péter ; Albe, Karsten :
Size-Dependent Lattice Expansion in Nanoparticles: Reality or Anomaly?
[Online-Edition: http://dx.doi.org/10.1002/cphc.201200257]
In: ChemPhysChem, 13 (10) pp. 2443-2454. ISSN 14394235
[Artikel], (2012)
Note:

SFB 595 C1

Schäfer, Jonathan ; Ashkenazy, Yinon ; Albe, Karsten ; Averback, Robert S. :
Effect of solute segregation on thermal creep in dilute nanocyrstalline Cu alloys.
[Online-Edition: http://www.sciencedirect.com/science/article/pii/S0921509312...]
In: Materials Science and Engineering A, 546 (307) pp. 307-313.
[Artikel], (2012)

Ritter, Yvonne ; Albe, Karsten :
Chemical and topological order in shear bands of Cu64Zr36 and Cu36Zr64 glasses.
[Online-Edition: http://jap.aip.org/resource/1/japiau/v111/i10/p103527_s1]
In: J. Appl. Phys., 111 (10) p. 103527. ISSN 0021-8979
[Artikel], (2012)

Schäfer, Jonathan ; Albe, Karsten :
Influence of solutes on the competition between mesoscopic grain boundary sliding and coupled grain boundary motion.
[Online-Edition: http://dx.doi.org/10.1016/j.scriptamat.2011.11.031]
In: Scripta Materialia, 66 (5) pp. 315-317.
[Artikel], (2012)

Fähler, Sebastian ; Rößler, Ulrich K. ; Kastner, Oliver ; Eckert, Jürgen ; Eggeler, Gunther ; Emmerich, Heike ; Entel, Peter ; Müller, Stefan ; Quandt, Eckhard ; Albe, Karsten :
Caloric Effects in Ferroic Materials: New Concepts for Cooling.
[Online-Edition: http://onlinelibrary.wiley.com/doi/10.1002/adem.201100178/ab...]
In: Advanced Engineering Materials, 14 (1-2) pp. 10-19.
[Artikel], (2012)

Pohl, Johan ; Stahl, Christian ; Albe, Karsten :
Size-dependent phase diagrams of metallic alloys: A Monte Carlo simulation study on order-disorder transitions in Pt-Rh nanoparticles.
[Online-Edition: http://www.beilstein-journals.org/bjnano/single/articleFullT...]
In: Beilstein Journal of Nanotechnology, 3 pp. 1-11.
[Artikel], (2012)

Pohl, Johan ; Albe, Karsten :
ERRATUM: "Thermodynamics and kinetics of the copper vacancy in CuInSe, CuGaSe2, CuInS2, and CuGaS2 from screened-exchange hybrid density functional theory".
[Online-Edition: http://jap.aip.org/resource/1/japiau/v110/i10/p109905_s1]
In: J. Appl. Phys., 110 (10) 109905-1-109905-2.
[Artikel], (2011)

Ritter, Yvonne ; Sopu, Daniel ; Gleiter, Herbert ; Albe, Karsten :
Structure, stability and mechanical properties of internal interfaces in Cu64Zr36 nanoglasses studied by MD simulations.
[Online-Edition: http://www.sciencedirect.com/science/article/pii/S1359645411...]
In: Acta Materialia, 59 (17) pp. 6588-6593.
[Artikel], (2011)

Ritter, Yvonne ; Albe, Karsten :
Thermal annealing of shear bands in deformed metallic glasses: Recovery mechanisms in Cu64/Zr36/studied by molecular dynamics simulations.
[Online-Edition: http://www.sciencedirect.com/science/article/pii/S1359645411...]
In: Acta Materialia, 59 (18) pp. 7082-7094.
[Artikel], (2011)

Pohl, Johan ; Klein, Andreas ; Albe, Karsten :
Role of copper interstitials in CuInSe2: First-principles calculations.
[Online-Edition: http://prb.aps.org/abstract/PRB/v84/i12/e121201]
In: Physical Review B, 84 (12) p. 121201. ISSN 1098-0121
[Artikel], (2011)

Pohl, Johan ; Albe, Karsten :
Void formation in melt-grown silicon studied by molecular dynamics simulations: From grown-in faulted dislocation loops to vacancy clusters.
[Online-Edition: http://apl.aip.org/resource/1/applab/v99/i8/p081910_s1]
In: App. Phys. Lett., 99 (8) 081910.
[Artikel], (2011)

Hohmann, Mareike V. ; Ágoston, Péter ; Wachau, André ; Bayer, Thorsten J. M. ; Broetz, Joachim ; Albe, Karsten ; Klein, Andreas :
Orientation dependent ionization potential of In2O3: A natural source for inhomogeneous barrier formation at electrode interfaces in organic electronics.
[Online-Edition: http://dx.doi.org/10.1088/0953-8984/23/33/334203]
In: Journal of Physics: Condensed Matter, 23 (33) p. 334203. ISSN 0953-8984
[Artikel], (2011)
Note:

SFB 595 D3

Gröting, Melanie ; Hayn, Silke ; Albe, Karsten :
Chemical order and local structure of the lead-free relaxor ferroelectric (Na1/2Bi1/2)TiO3.
[Online-Edition: http://www.sciencedirect.com/science/article/pii/S0022459611...]
In: Journal of Solid State Chemistry, 184 (8) pp. 2041-2046.
[Artikel], (2011)
Note:

SFB 595 C1

Agoston, Peter ; Albe, Karsten :
Thermodynamic stability, stoichiometry, and electronic structure of bcc-In2O3 surfaces.
[Online-Edition: http://prb.aps.org/abstract/PRB/v84/i4/e045311]
In: Phys. Rev. B, 84 (045311) pp. 1-20.
[Artikel], (2011)
Note:

SFB 595 C2

Sopu, Daniel ; Kotakoski, Jani ; Albe, Karsten :
Finite-size effects in the phonon density of states of nanostructured germanium: A comparative study of nanoparticles, nanocrystals, nanoglasses, and bulk phases.
[Online-Edition: http://prb.aps.org/abstract/PRB/v83/i24/e245416]
In: Physical Review B, 83 (24) p. 245416.
[Artikel], (2011)

Gross, Dietmar ; Müller, Ralf ; Müller, Michael ; Xu, Bai-Xiang ; Albe, Karsten :
On the origin of inhomogeneous stress and strain distributions in single-crystalline metallic nanoparticles.
In: International Journal of Materials Research (formerly Zeitschrift fuer Metallkunde), 102 (6) pp. 743-747. ISSN 18625282
[Artikel], (2011)

Schäfer, Jonathan ; Stukowski, Alexander ; Albe, Karsten :
Plastic deformation of nanocrystalline Pd-Au alloys: On the interplay of grain boundary solute segregation, fault energies and grain size.
[Online-Edition: http://www.sciencedirect.com/science/article/pii/S1359645411...]
In: Acta Mater., 59 (8) pp. 2957-2968.
[Artikel], (2011)

Agoston, Peter ; Albe, Karsten :
Disordered reconstructions of the reduced SnO2-(110) surface.
[Online-Edition: http://www.sciencedirect.com/science/article/pii/S0039602811...]
In: Surf. Sci., 605 (7-8) pp. 714-722.
[Artikel], (2011)
Note:

SFB 595 C2

Ágoston, Péter ; Albe, Karsten ; Nieminen, Risto M. ; Puska, Martti J. :
Ágoston et al. Reply: Comment on "Intrinsic n-type Behavior in Transparent Conducting Oxides: A Comparative Hybrid-Functional Study of In2O3, SnO2 and ZnO”.
[Online-Edition: http://dx.doi.org/10.1103/PhysRevLett.106.069602]
In: Physical Review Letters, 106 (6) 069602(1-1). ISSN 0031-9007
[Artikel], (2011)
Note:

SFB 595 C2

Koerber, Christoph ; Wachau, Andre ; Agoston, Peter ; Albe, Karsten ; Klein, Andreas :
Self-limited oxygen exchange kinetics at SnO2 surfaces.
[Online-Edition: http://pubs.rsc.org/en/Content/ArticleLanding/2011/CP/c0cp01...]
In: Phys. Chem. Chem. Phys., 13 (8) pp. 3223-3226.
[Artikel], (2011)
Note:

SFB 595 D3

Stukowski, Alexander ; Albe, Karsten :
Extracting dislocations and non-dislocation crystal defects from atomistic simulation data.
[Online-Edition: http://iopscience.iop.org/0965-0393/18/8/085001/]
In: Mod. Sim. Mat. Sci. Eng., 18 (8) 085001-13.
[Artikel], (2010)

Agoston, Peter ; Koerber, Christoph ; Klein, Andreas ; Puska, Martti J. ; Nieminen, Risto M. ; Albe, Karsten :
Limits for n-type doping in In2O3 and SnO2: A theoretical approach by first-principles calculations using hybrid-functional methodology.
[Online-Edition: http://jap.aip.org/resource/1/japiau/v108/i5/p053511_s1]
In: Journal of Applied Physics, 108 (5) 053511. ISSN 00218979
[Artikel], (2010)
Note:

SFB 595 Cooperation C2, D3

Pohl, Johan ; Albe, Karsten :
Thermodynamics and kinetics of the copper vacancy in CuInSe2, CuGaSe2, CuInS2, and CuGaS2 from screened-exchange hybrid density functional theory.
[Online-Edition: http://jap.aip.org/resource/1/japiau/v110/i10/p109905_s1]
In: J. Appl. Phys., 108 (2) pp. 109905-1. ISSN 0021-8979
[Artikel], (2010)

Kling, Jens ; Hayn, Silke ; Schmitt, Ljubomira A. ; Gröting, Melanie ; Kleebe, Hans-Joachim ; Albe, Karsten :
A-site occupancy in the lead-free (Bi[sub 1/2]Na[sub 1/2]TiO[sub 3])[sub 0.94]–(BaTiO[sub 3])[sub 0.06] piezoceramic: Combining first-principles study and TEM.
[Online-Edition: http://dx.doi.org/10.1063/1.3437631]
In: Journal of Applied Physics, 107 (11) p. 114113. ISSN 0021-8979
[Artikel], (2010)
Note:

SFB 595 Cooperation B3, C1

Agoston, Peter ; Albe, Karsten :
Ab initio modeling of diffusion in indium oxide.
[Online-Edition: http://dx.doi.org/10.1103/PhysRevB.81.195205]
In: Physical Review B, 81 (19) pp. 195205-11. ISSN 1098-0121
[Artikel], (2010)
Note:

SFB 595 C2

Pohl, Johan ; Mueller, Michael ; Seidl, Albrecht ; Albe, Karsten :
Formation of parallel (111) twin boundaries in silicon growth from the melt explained by molecular dynamics simulations.
[Online-Edition: http://www.sciencedirect.com/science/article/pii/S0022024809...]
In: J. Cryst. Growth, 312 (8) pp. 1411-1415.
[Artikel], (2010)

Stukowski, Alexander ; Albe, Karsten :
Dislocation detection algorithm for atomistic simulations.
[Online-Edition: http://iopscience.iop.org/0965-0393/18/2/025016/]
In: Mod. Sim. Mat. Sci. Eng., 18 (2) 025016-15.
[Artikel], (2010)

Ágoston, Péter ; Albe, Karsten ; Niemann, Risto M. ; Puska, Martti J. :
Intrinsic n-Type Behavior in Transparent Conducting Oxides: A Comparative Hybrid-Functional Study of In_{2}O_{3}, SnO_{2}, and ZnO.
[Online-Edition: http://dx.doi.org/10.1103/PhysRevLett.103.245501]
In: Physical Review Letters, 103 (24) 245501(1-4). ISSN 0031-9007
[Artikel], (2009)
Note:

SFB 595 C2

Laubach, Sonja ; Laubach, Stefan ; Schmidt, Peter C. ; Gröting, Melanie ; Albe, Karsten ; Jaegermann, Wolfram ; Wolf, Walter :
Structure, Electronic Structure and Defect Formation Energies of LixCo1-yNiyO2 as a Function of x (0<x<1) and y (y = 0, 0.5, 1).
[Online-Edition: http://dx.doi.org/10.1524/zpch.2009.6082]
In: Zeitschrift für Physikalische Chemie, 223 (10-11) pp. 1327-1340. ISSN 0942-9352
[Artikel], (2009)
Note:

SFB 595 Cooperation A3, C1

Agoston, Peter ; Erhart, Paul ; Klein, Andreas ; Albe, Karsten :
Geometry, electronic structure and thermodynamic stability of intrinsic point defects in indium oxide.
[Online-Edition: http://iopscience.iop.org/0953-8984/21/45/455801/]
In: Journal of Physics: Condensed Matter, 21 (45) pp. 455801-1. ISSN 0953-8984
[Artikel], (2009)
Note:

SFB 595 Cooperation C2, D3

Pohl, Johan ; Albe, Karsten :
Phase equilibria and ordering in solid Pt-Rh calculated by means of a refined bond-order simulation mixing model.
[Online-Edition: http://www.sciencedirect.com/science/article/pii/S1359645409...]
In: Acta Materialia, 57 (14) pp. 4140-4147.
[Artikel], (2009)

Agoston, Peter ; Albe, Karsten :
Formation entropies of intrinsic point defects in cubic In2O3 from first-principles density functional theory calculations.
[Online-Edition: http://pubs.rsc.org/en/Content/ArticleLanding/2009/CP/b90028...]
In: Phys. Chem. Chem. Phys., 11 (17) pp. 3226-3232.
[Artikel], (2009)
Note:

SFB 595 C2

Albe, Karsten ; Nord, J. ; Nordlund, K. :
Dynamic charge-transfer bond-order potential for gallium nitride.
[Online-Edition: http://www.tandfonline.com/doi/abs/10.1080/14786430903313708]
In: Philos. Mag., 89 (34-36) pp. 3477-3497.
[Artikel], (2009)

Erhart, Paul ; Albe, Karsten :
Modeling the electrical conductivity in BaTiO3 on the basis of first-principles calculations.
[Online-Edition: http://jap.aip.org/resource/1/japiau/v104/i4/p044315_s1]
In: J. Appl. Phys., 104 (4) 044315-044315-9.
[Artikel], (2008)

Erhart, Paul ; Albe, Karsten :
Modeling the electrical conductivity in BaTiO[sub 3] on the basis of first-principles calculations.
[Online-Edition: http://dx.doi.org/10.1063/1.2956327]
In: Journal of Applied Physics, 104 (4) 044315-1-044315-8. ISSN 00218979
[Artikel], (2008)
Note:

SFB 595 C1

Eichel, Rüdiger-A. ; Erhart, Paul ; Träskelin, Petra ; Albe, Karsten ; Kungl, Hans ; Hoffmann, Michael J. :
Defect-Dipole Formation in Copper-Doped PbTiO3 Ferroelectrics.
[Online-Edition: http://dx.doi.org/10.1103/PhysRevLett.100.095504]
In: Physical Review Letters, 100 (9) 095504-1. ISSN 0031-9007
[Artikel], (2008)
Note:

SFB 595 Cooperation A2, B1, C2

Erhart, Paul ; Eichel, Rüdiger-A. ; Träskelin, Petra ; Albe, Karsten :
Association of oxygen vacancies with impurity metal ions in lead titanate.
[Online-Edition: http://dx.doi.org/10.1103/PhysRevB.76.174116]
In: Physical review / B, 76 (17) 174116-1-174116-12.
[Artikel], (2007)
Note:

SFB 595 Cooperation B1, C1, C2

Mueller, Michael ; Albe, Karsten :
Structural stability of multiply twinned FePt nanoparticles.
[Online-Edition: http://www.sciencedirect.com/science/article/pii/S1359645407...]
In: Acta Materialia, 55 (19) pp. 6617-6626.
[Artikel], (2007)

Erhart, Paul ; Albe, Karsten :
Thermodynamics of mono- and di-vacancies in barium titanate.
[Online-Edition: http://dx.doi.org/10.1063/1.2801011]
In: Journal of Applied Physics, 102 (8) 084111-1. ISSN 00218979
[Artikel], (2007)
Note:

SFB 595 C1

Mueller, Michael ; Erhart, Paul ; Albe, Karsten :
Thermodynamics of L1(0) ordering in FePt nanoparticles studied by Monte Carlo simulations based on an analytic bond-order potential.
[Online-Edition: http://prb.aps.org/abstract/PRB/v76/i15/e155412]
In: Phys. Rev. B, 76 (15)
[Artikel], (2007)

Mueller, Michael ; Erhart, Paul ; Albe, Karsten :
Analytic bond-order potential for bcc and fcc iron - comparison with established embedded-atom method potentials.
[Online-Edition: http://iopscience.iop.org/0953-8984/19/32/326220/]
In: J. Phys.: Condens. Mater., 19 (32) 326220-1-326220-23.
[Artikel], (2007)
Note:

SFB 595 C2

Mueller, Michael ; Albe, Karsten :
Concentration of thermal vacancies in metallic nanoparticles.
[Online-Edition: http://www.sciencedirect.com/science/article/pii/S1359645407...]
In: Acta Materialia, 55 (9) pp. 3237-3244.
[Artikel], (2007)

Erhart, Paul ; Klein, Andreas ; Egdell, Russell ; Albe, Karsten :
Band structure of indium oxide: Indirect versus direct band gap.
[Online-Edition: http://dx.doi.org/10.1103/PhysRevB.75.153205]
In: Physical Review B, 75 (15) pp. 153205-1. ISSN 1098-0121
[Artikel], (2007)
Note:

SFB 595 Cooperation C2, D3

Albe, Karsten ; Erhart, P. ; Müller, M. :
Analytic Interatomic Potentials for Atomic-Scale Simulations of Metals and Metal Compounds: A Brief Overview.
[Online-Edition: http://dx.doi.org/10.1002/9783527610983.ch16]
In: ntegral Materials Modeling: Towards Physics-Based Through-Process Models (16) pp. 197-206.
[Artikel], (2007)
Note:

SFB 595 C2

Zhao, Shi-Jin ; Albe, Karsten ; Hahn, Horst :
Grain size dependence of the bulk modulus of nanocrystalline nickel.
[Online-Edition: http://www.sciencedirect.com/science/article/pii/S1359646206...]
In: Scripta Materialia, 55 (5) pp. 473-476.
[Artikel], (2006)

Erhart, Paul ; Juslin, Niklas ; Goy, Oliver ; Nordlund, Kai ; Müller, Ralf ; Albe, Karsten :
Analytic bond-order potential for atomistic simulations of zinc oxide.
[Online-Edition: http://dx.doi.org/10.1088/0953-8984/18/29/003]
In: Journal of Physics: Condensed Matter, 18 (29) pp. 6585-6605. ISSN 0953-8984
[Artikel], (2006)
Note:

SFB 595 Cooperation C2, C3

Erhart, Paul ; Albe, Karsten ; Klein, Andreas :
First-principles study of intrinsic point defects in ZnO: Role of band structure, volume relaxation, and finite-size effects.
[Online-Edition: http://dx.doi.org/10.1103/PhysRevB.73.205203]
In: Physical Review B, 73 (20) pp. 205203-1. ISSN 1098-0121
[Artikel], (2006)
Note:

SFB 595 Cooperation C2, D3

Erhart, Paul ; Albe, Karsten :
Diffusion of zinc vacancies and interstitials in zinc oxide.
[Online-Edition: http://dx.doi.org/10.1063/1.2206559]
In: Applied Physics Letters, 88 (20) 201918-1-201918-3. ISSN 00036951
[Artikel], (2006)
Note:

SFB 595 C2

Erhart, Paul ; Albe, Karsten :
First-principles study of migration mechanisms and diffusion of oxygen in zinc oxide.
[Online-Edition: http://dx.doi.org/10.1103/PhysRevB.73.115207]
In: Physical Review B, 73 (11) pp. 115207-1. ISSN 1098-0121
[Artikel], (2006)
Note:

SFB 595 C2

Erhart, Paul ; Klein, Andreas ; Albe, Karsten :
First-principles study of the structure and stability of oxygen defects in zinc oxide.
[Online-Edition: http://dx.doi.org/10.1103/PhysRevB.72.085213]
In: Physical Review B, 72 (8) 085213-1-085213-7. ISSN 1098-0121
[Artikel], (2005)
Note:

SFB 595 Cooperation C2, D3

Erhart, Paul ; Klein, Andreas ; Albe, Karsten :
First-principles study of the structure and stability of oxygen defects in zinc oxide.
[Online-Edition: http://dx.doi.org/10.1103/PhysRevB.72.085213]
In: Physical Review B, 72 (8) 085213. ISSN 1098-0121
[Artikel], (2005)

Albe, Karsten ; Müller, MIchael
Voigt, Axel (ed.) :

Cluster diffusion and island formation on fcc(111)metal surfaces.
In: Multiscale Modeling in Epitaxial Growth. Mini-Workshop at Mathematisches Forschungsinstitut Oberwolfach January 18–24, 2004, 149 (1). Birkhäuser Verlag, Basel , pp. 19-28. ISBN 978-3-7643-7208-8 ISSN 978-3-7643-7208-8
[Buchkapitel], (2005)

Müller, MIchael ; Albe, Karsten :
Monte Carlo Simulations of thermodynamic properties of FePt nanoparticles.
In: Materials Research Society Spring Meeting <San Francisco,2005> .
[Konferenz- oder Workshop-Beitrag], (2005)

Nordlund, K. ; Nord, J. ; Krasheninnikov, A. V. ; Albe, Karsten :
Atomic-scale simulations of radiation effects in GaN and carbon nanotubes.
In: MRS proceedings, 792 R6.6.
[Artikel], (2004)

Brickmann, Jürgen ; Borosch, Thorsten ; Albe, Karsten :
Wege zu neuen Einsichten.
In: GIT : Laborfachzeitschrift, 48 p. 474.
[Artikel], (2004)

Albe, Karsten ; Klein, Andreas :
Density-functional-theory calculations of electronic band structure of single-crystal and single-layer {WS}2.
[Online-Edition: http://prb.aps.org/abstract/PRB/v66/i7/e073413]
In: Phys. Rev. B, 66 (7) 073413-1.
[Artikel], (2002)

Albe, Karsten ; Benedek, R. ; Averback, R. S. ; Seidman, D. N. :
Classical interatomic potential for Nb-alumina interfaces.
[Online-Edition: http://dx.doi.org/10.1557/PROC-654-AA4.3.1]
In: 2000 MRS Fall Meeting. In: Materials Research Society: Fall Meeting 2000. - Warendale, PA: MRS, 2001.- (MRS proceedings ; 654).- S. AA4.3.2 , 654 . MRS , Warendale, PA
[Konferenz- oder Workshop-Beitrag], (2000)

Hu, X. ; Albe, Karsten ; Averback, R. S. :
Molecular dynamics simulations of energetic C60 impacts on (2x1)-(100) silicon.
In: Journal of applied physics, 88 p. 49.
[Artikel], (2000)

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