Guhl, Conrad ; Rohrer, Jochen ; Kehne, Philipp ; Ferber, Thimo ; Alff, Lambert ; Albe, Karsten ; Jaegermann, Wolfram ; Komissinskiy, Philipp ; Hausbrand, René (2021):
The role of covalent bonding and anionic redox for the performance of sodium cobaltate electrode materials.
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Mock, Markus ; Bianchini, Matteo ; Fauth, François ; Albe, Karsten ; Sicolo, Sabrina (2021):
Atomistic understanding of the LiNiO2–NiO2 phase diagram from experimentally guided lattice models.
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Gautam, Ajay ; Sadowski, Marcel ; Ghidiu, Michael ; Minafra, Nicolò ; Senyshyn, Anatoliy ; Albe, Karsten ; Zeier, Wolfgang G. (2020):
Engineering the Site‐Disorder and Lithium Distribution in the Lithium Superionic Argyrodite Li 6 PS 5 Br.
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Sicolo, Sabrina ; Mock, Markus ; Bianchini, Matteo ; Albe, Karsten (2020):
And Yet It Moves: LiNiO2, a Dynamic Jahn–Teller System.
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Sadowski, Marcel ; Albe, Karsten (2020):
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Nowroozi, Mohammad Ali ; Wissel, Kerstin ; Donzelli, Manuel ; Hosseinpourkahvaz, Niloofar ; Plana-Ruiz, Sergi ; Kolb, Ute ; Schoch, Roland ; Bauer, Matthias ; Malik, Ali Muhammad ; Rohrer, Jochen ; Ivlev, Sergei ; Kraus, Florian ; Clemens, Oliver (2020):
High cycle life all-solid-state fluoride ion battery with La2NiO4+d high voltage cathode.
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Wissel, Kerstin ; Malik, Ali Muhammad ; Vasala, Sami ; Plana-Ruiz, Sergi ; Kolb, Ute ; Slater, Peter R. ; Silva, Ivan da ; Alff, Lambert ; Rohrer, Jochen ; Clemens, Oliver (2020):
Topochemical Reduction of La2NiO3F2: The First Ni-Based Ruddlesden–Popper n = 1 T′-Type Structure and the Impact of Reduction on Magnetic Ordering.
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Gautam, Ajay ; Sadowski, Marcel ; Prinz, Nils ; Eickhoff, Henrik ; Minafra, Nicolò ; Ghidiu, Michael ; Culver, Sean P. ; Albe, Karsten ; Fässler, Thomas F. ; Zobel, Mirijam ; Zeier, Wolfgang G. (2019):
Rapid Crystallization and Kinetic Freezing of Site-Disorder in the Lithium Superionic Argyrodite Li6PS5Br.
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Wissel, Kerstin ; Dasgupta, Supratik ; Benes, Alexander ; Schoch, Roland ; Bauer, Matthias ; Witte, Ralf ; Fortes, Andrew Dominic ; Erdem, Emre ; Rohrer, Jochen ; Clemens, Oliver (2018):
Developing intercalation based anode materials for fluoride-ion batteries: topochemical reduction of Sr2TiO3F2via a hydride based defluorination process.
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Wissel, Kerstin ; Heldt, Jonas ; Groszewicz, Pedro B. ; Dasgupta, Supratik ; Breitzke, Hergen ; Donzelli, Manuel ; Waidha, Aamir I. ; Fortes, Andrew Dominic ; Rohrer, Jochen ; Slater, Peter R. ; Buntkowsky, Gerd ; Clemens, Oliver (2018):
Topochemical Fluorination of La2NiO4+d: Unprecedented Ordering of Oxide and Fluoride Ions in La2NiO3F2.
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Nowroozi, Mohammad Ali ; Ivlev, Sergei ; Rohrer, Jochen ; Clemens, Oliver (2018):
La2CoO4: a new intercalation based cathode material for fluoride ion batteries with improved cycling stability.
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Sadowski, Marcel ; Sicolo, Sabrina ; Albe, Karsten (2018):
Defect thermodynamics and interfacial instability of crystalline Li_4P_2S_6.
In: Solid State Ionics, 319, pp. 53-60. ISSN 01672738,
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Sicolo, Sabrina ; Kalcher, Constanze ; Sedlmaier, Stefan J. ; Janek, Jürgen ; Albe, Karsten (2018):
Diffusion mechanism in the superionic conductor Li 4 PS 4 I studied by first-principles calculations.
In: Solid State Ionics, 319, pp. 83-91. ISSN 01672738,
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Fingerle, Mathias ; Buchheit, Roman ; Sicolo, Sabrina ; Albe, Karsten ; Hausbrand, René (2017):
Reaction and Space Charge Layer Formation at the LiCoO2–LiPON Interface: Insights on Defect Formation and Ion Energy Level Alignment by a Combined Surface Science–Simulation Approach.
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Sadowski, Marcel (2017):
Ab-initio calculations of structure and properties of lithium thiophosphates (V2).
Darmstadt, TU Darmstadt, [Master Thesis]

Sicolo, Sabrina ; Fingerle, Mathias ; Hausbrand, René ; Albe, Karsten (2017):
Interfacial instability of amorphous LiPON against lithium: A combined Density Functional Theory and spectroscopic study.
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Nowroozi, Mohammad Ali ; Wissel, Kerstin ; Rohrer, Jochen ; Munnangi, Anji Reddy ; Clemens, Oliver (2017):
LaSrMnO4: Reversible Electrochemical Intercalation of Fluoride Ions in the Context of Fluoride Ion Batteries.
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Dietrich, Christian ; Sadowski, Marcel ; Sicolo, Sabrina ; Weber, Dominik A. ; Sedlmaier, Stefan J. ; Weldert, Kai S. ; Indris, Sylvio ; Albe, Karsten ; Janek, Jürgen ; Zeier, Wolfgang G. (2016):
Local Structural Investigations, Defect Formation, and Ionic Conductivity of the Lithium Ionic Conductor Li_4P_2S_6.
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Clemens, Oliver ; Rohrer, Jochen ; Nénert, Gwilherm (2016):
Magnetic structures of the low temperature phase of Mn3(VO4)2– towards understanding magnetic ordering between adjacent Kagomé layers.
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Sicolo, Sabrina ; Albe, Karsten (2016):
First-principles calculations on structure and properties of amorphous Li5P4O8N3 (LiPON).
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Bhat, Shrikant ; Wiehl, Leonore ; Molina-Luna, Leopoldo ; Mugnaioli, Enrico ; Lauterbach, Stefan ; Sicolo, Sabrina ; Kroll, Peter ; Dürrschnabel, Michael ; Nishiyama, Norimasa ; Kolb, Ute ; Albe, Karsten ; Kleebe, Hans-Joachim ; Riedel, Ralf (2015):
High-Pressure Synthesis of Novel Boron Oxynitride ‘B6N4O3’ with Sphalerite Type Structure.
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Bhat, Shrikant ; Wiehl, Leonore ; Molina-Luna, Leopoldo ; Mugnaioli, Enrico ; Lauterbach, Stefan ; Sicolo, Sabrina ; Kroll, Peter ; Dürrschnabel, Michael ; Nishiyama, Norimasa ; Kolb, Ute ; Albe, Karsten ; Kleebe, Hans-Joachim ; Riedel, Ralf (2015):
High-Pressure Synthesis of Novel Boron Oxynitride B6N4O3 with Sphalerite Type Structure.
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Hausbrand, René ; Cherkashinin, Gennady ; Ehrenberg, Helmut ; Gröting, Melanie ; Albe, Karsten ; Hess, Christian ; Jaegermann, Wolfram (2015):
Fundamental degradation mechanisms of layered oxide Li-ion battery cathode materials: Methodology, insights and novel approaches.
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Clemens, Oliver ; Gröting, Melanie ; Witte, Ralf ; Perez-Mato, J. Manuel ; Loho, Christoph ; Berry, Frank J. ; Kruk, Robert ; Knight, Kevin S. ; Wright, Adrian J. ; Hahn, Horst ; Slater, Peter R. (2014):
Crystallographic and Magnetic Structure of the Perovskite-Type Compound BaFeO2.5: Unrivaled Complexity in Oxygen Vacancy Ordering.
In: Inorganic Chemistry, 53 (12), pp. 5911-5921. ACS Publications, ISSN 0020-1669,
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Ghorbani, Elaheh ; Barragan-Yani, Daniel ; Albe, Karsten (2020):
Towards intermediate-band photovoltaic absorbers: theoretical insights on the incorporation of Ti and Nb in In2S3.
In: npj Computational Materials, 6 (93), pp. 1-9. Springer Nature, ISSN 2057-3960,
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Li, Chen ; Sanli, Ekin Simsek ; Barragan-Yani, Daniel ; Stange, Helena ; Heinemann, Marc-Daniel ; Greiner, Dieter ; Sigle, Wilfried ; Mainz, Roland ; Albe, Karsten ; Abou-Ras, Daniel ; Aken, Peter A. van (2020):
Secondary-Phase-Assisted Grain Boundary Migration in CuInSe2.
In: Physical Review Letters, 124 (9), pp. 095702. American Physical Society, ISSN 0031-9007,
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Ghorbani, Elaheh (2020):
On efficiency of earth-abundant chalcogenide photovoltaic materials buffered with CdS: The limiting effect of band alignment.
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Ghorbani, Elaheh ; Erhart, Paul ; Albe, Karsten (2019):
Energy level alignment of Cu(In,Ga)(S,Se)2 absorber compounds with In2S3, NaIn5S8, and CuIn5S8 Cd-free buffer materials.
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Ghorbani, Elaheh ; Erhart, Paul ; Albe, Karsten (2019):
New insights on the nature of impurity levels in V-doped In2S3: why is it impossible to obtain a metallic intermediate band?
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Ghorbani, Elaheh ; Albe, Karsten (2018):
Role of oxygen and chlorine impurities in β−In2S3 : A first-principles study.
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Barragan-Yani, Daniel Antonio (2018):
First-principles study of dislocations in Cu(In,Ga)Se2 solar cell absorbers.
Darmstadt, Technische Universität,
[Ph.D. Thesis]

Barragan-Yani, D. ; Albe, K. (2018):
Influence of Na and Ga on the electrical properties of perfect 60° dislocations in Cu(In, Ga)Se2 thin-film photovoltaic absorbers.
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Ghorbani, Elaheh ; Albe, Karsten (2018):
Intrinsic point defects in β-In2S3 studied by means of hybrid density-functional theory.
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Point defect segregation and its role in the detrimental nature of Frank partials in Cu(In, Ga)Se2 thin-film absorbers.
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Barragan-Yani, Daniel ; Albe, Karsten (2017):
Atomic and electronic structure of perfect dislocations in the solar absorber materials CuInSe_2 and CuGaSe_2 studied by first-principles calculations.
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Pohl, Johan ; Albe, Karsten (2013):
Intrinsic point defects in CuInSe_{2} and CuGaSe_{2} as seen via screened-exchange hybrid density functional theory.
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Pohl, Johan (2013):
Structure and properties of defects in photovoltaics absorber material: Atomic scale computer simulations of Si and Cu(In,Ga)Se2.
Darmstadt, TU Darmstadt,
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Pohl, Johan ; Albe, Karsten (2011):
ERRATUM: "Thermodynamics and kinetics of the copper vacancy in CuInSe, CuGaSe2, CuInS2, and CuGaS2 from screened-exchange hybrid density functional theory".
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Pohl, Johan ; Klein, Andreas ; Albe, Karsten (2011):
Role of copper interstitials in CuInSe2: First-principles calculations.
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Pohl, Johan ; Albe, Karsten (2010):
Thermodynamics and kinetics of the copper vacancy in CuInSe2, CuGaSe2, CuInS2, and CuGaS2 from screened-exchange hybrid density functional theory.
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Ma, Yangbin ; Xu, Bai-Xiang ; Albe, Karsten ; Grünebohm, Anna (2018):
Tailoring the electrocaloric effect by internal bias fields and field protocols.
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Grünebohm, Anna ; Ma, Yang-Bin ; Marathe, Madhura ; Xu, Bai-Xiang ; Albe, Karsten ; Kalcher, Constanze ; Meyer, Kai-Christian ; Shvartsman, Vladimir V. ; Lupascu, Doru C. ; Ederer, Claude (2018):
On the origin of the inverse electrocaloric effect.
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Weyland, Florian ; Bradesko, Andraz ; Ma, Yang-Bin ; Koruza, Jurij ; Xu, Bai-Xiang ; Albe, Karsten ; Rojac, Tadej ; Novak, Nikola (2018):
Impact of polarization dynamics and charged defects on electrocaloric response of ferroelectric Pb(Zr,Ti)O3 ceramics.
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Ma, Yang-Bin ; Molin, Christian ; Shvartsman, Vladimir V. ; Gebhardt, Sylvia ; Lupascu, Doru C. ; Albe, Karsten ; Xu, Bai-Xiang (2017):
State transition and electrocaloric effect of BaZr_xTi_1-xO_3: Simulation and experiment.
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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.
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Ma, Yang-Bin ; Novak, Nikola ; Koruza, Jurij ; Yang, Tongqing ; Albe, Karsten ; Xu, Bai-Xiang (2016):
Enhanced electrocaloric cooling in ferroelectric single crystals by electric field reversal.
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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),
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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), pp. 184108(1-13). American Physical Society, [Article]

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

Fähler, Sebastian ; Rößler, Ulrich K. ; Kastner, Oliver ; Eckert, Jürgen ; Eggeler, Gunther ; Emmerich, Heike ; Entel, Peter ; Müller, Stefan ; Quandt, Eckhard ; Albe, Karsten (2012):
Caloric Effects in Ferroic Materials: New Concepts for Cooling.
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