Prof. Dr. Harald Oberhofer
Academic Research Focus
- Computer and data-driven investigations of charge carriers in diverse materials, ranging from battery components and photo-electrocatalysts to (metal-) organic semiconductors
- Charge transfer processes, material discovery for energy conversion
- Charge transfer processes, material discovery for energy conversion
Fields of Application
Batteries, Data Science / Machine Learning, Photo-(electro)catalysis, Semiconductor Materials
Publications
11.
T G Chau, D Han, F Wolf, S S Rudel, Y Yao, H Oberhofer, T Bein, H Ebert, W Schnick
Defect Imide Double Antiperovskites AE5AsPn(NH)2 (AE=Ca, Sr; Pn=Sb, Bi) as Potential Solar Cell Absorber Materials Journal Article
In: Angewandte Chemie International Edition, vol. 64, no. 17, pp. e202500768, 2025, ISSN: 1433-7851.
@article{nokey,
title = {Defect Imide Double Antiperovskites AE5AsPn(NH)2 (AE=Ca, Sr; Pn=Sb, Bi) as Potential Solar Cell Absorber Materials},
author = {T G Chau and D Han and F Wolf and S S Rudel and Y Yao and H Oberhofer and T Bein and H Ebert and W Schnick},
url = {https://doi.org/10.1002/anie.202500768},
doi = {https://doi.org/10.1002/anie.202500768},
issn = {1433-7851},
year = {2025},
date = {2025-04-17},
journal = {Angewandte Chemie International Edition},
volume = {64},
number = {17},
pages = {e202500768},
abstract = {Abstract An abundance of oxide, halide and chalcogenide perovskites have been explored, demonstrating outstanding properties, while the emerging nitride perovskites are extremely rare due to their challenging synthesis requirements. By inverting the ion type in the perovskite structure, the corresponding antiperovskite structure is obtained. Among them, ternary antiperovskite nitrides X3AN (X=Ba, Sr, Ca, Mg; A=As, Sb) have recently been identified as exhibiting excellent optoelectronic properties. To explore the unrealized composition space of nitride perovskites, the ammonothermal method was applied, yielding three new layered quaternary imide-based defect-antiperovskites, namely AE5AsPn(NH)2 (AE=Ca, Sr; Pn=Sb, Bi). These new compounds feature distorted square-pyramidal coordination around the imide-group (Ca5NH). Layers with Ca2+ vacancies are found with an alternating As3? and Pn3? (Pn3?=Sb3?, Bi3?) coordination along the A-site, forming a two-dimensional (2D) structure. All three AE5AsPn(NH)2 compounds show suitable direct band gaps within the visible light spectrum. Density functional theory calculations reveal favorable band dispersion, as well as transport and optical properties, especially along the out-of-plane direction, demonstrating their 3D character of electronic transport. The narrow tunable direct band gaps and favorable charge carrier properties make AE5AsPn(NH)2 promising candidates for solar cell absorber materials.},
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Abstract An abundance of oxide, halide and chalcogenide perovskites have been explored, demonstrating outstanding properties, while the emerging nitride perovskites are extremely rare due to their challenging synthesis requirements. By inverting the ion type in the perovskite structure, the corresponding antiperovskite structure is obtained. Among them, ternary antiperovskite nitrides X3AN (X=Ba, Sr, Ca, Mg; A=As, Sb) have recently been identified as exhibiting excellent optoelectronic properties. To explore the unrealized composition space of nitride perovskites, the ammonothermal method was applied, yielding three new layered quaternary imide-based defect-antiperovskites, namely AE5AsPn(NH)2 (AE=Ca, Sr; Pn=Sb, Bi). These new compounds feature distorted square-pyramidal coordination around the imide-group (Ca5NH). Layers with Ca2+ vacancies are found with an alternating As3? and Pn3? (Pn3?=Sb3?, Bi3?) coordination along the A-site, forming a two-dimensional (2D) structure. All three AE5AsPn(NH)2 compounds show suitable direct band gaps within the visible light spectrum. Density functional theory calculations reveal favorable band dispersion, as well as transport and optical properties, especially along the out-of-plane direction, demonstrating their 3D character of electronic transport. The narrow tunable direct band gaps and favorable charge carrier properties make AE5AsPn(NH)2 promising candidates for solar cell absorber materials.
10.
Y Yao, H Oberhofer
Designing building blocks of covalent organic frameworks through on-the-fly batch-based Bayesian optimization Journal Article
In: The Journal of Chemical Physics, vol. 161, no. 7, 2024, ISSN: 0021-9606.
@article{nokey,
title = {Designing building blocks of covalent organic frameworks through on-the-fly batch-based Bayesian optimization},
author = {Y Yao and H Oberhofer},
url = {https://doi.org/10.1063/5.0223540},
doi = {10.1063/5.0223540},
issn = {0021-9606},
year = {2024},
date = {2024-08-21},
journal = {The Journal of Chemical Physics},
volume = {161},
number = {7},
abstract = {In this work, we use a Bayesian optimization (BO) algorithm to sample the space of covalent organic framework (COF) components aimed at the design of COFs with a high hole conductivity. COFs are crystalline, often porous coordination polymers, where organic molecular units\textemdashcalled building blocks (BBs)\textemdashare connected by covalent bonds. Even though we limit ourselves here to a space of three-fold symmetric BBs forming two-dimensional COF sheets, their design space is still much too large to be sampled by traditional means through evaluating the properties of each element in this space from first principles. In order to ensure valid BBs, we use a molecular generation algorithm that, by construction, leads to rigid three-fold symmetric molecules. The BO approach then trains two distinct surrogate models for two conductivity properties, level alignment vs a reference electrode and reorganization free energy, which are combined in a fitness function as the objective that evaluates BBs’ conductivities. These continuously improving surrogates allow the prediction of a material’s properties at a low computational cost. It thus allows us to select promising candidates which, together with candidates that are very different from the molecules already sampled, form the updated training sets of the surrogate models. In the course of 20 such training steps, we find a number of promising candidates, some being only variations on already known motifs and others being completely novel. Finally, we subject the six best such candidates to a computational reverse synthesis analysis to gauge their real-world synthesizability.},
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In this work, we use a Bayesian optimization (BO) algorithm to sample the space of covalent organic framework (COF) components aimed at the design of COFs with a high hole conductivity. COFs are crystalline, often porous coordination polymers, where organic molecular units—called building blocks (BBs)—are connected by covalent bonds. Even though we limit ourselves here to a space of three-fold symmetric BBs forming two-dimensional COF sheets, their design space is still much too large to be sampled by traditional means through evaluating the properties of each element in this space from first principles. In order to ensure valid BBs, we use a molecular generation algorithm that, by construction, leads to rigid three-fold symmetric molecules. The BO approach then trains two distinct surrogate models for two conductivity properties, level alignment vs a reference electrode and reorganization free energy, which are combined in a fitness function as the objective that evaluates BBs’ conductivities. These continuously improving surrogates allow the prediction of a material’s properties at a low computational cost. It thus allows us to select promising candidates which, together with candidates that are very different from the molecules already sampled, form the updated training sets of the surrogate models. In the course of 20 such training steps, we find a number of promising candidates, some being only variations on already known motifs and others being completely novel. Finally, we subject the six best such candidates to a computational reverse synthesis analysis to gauge their real-world synthesizability.
9.
Y Yao, D Han, K B Spooner, X Jia, H Ebert, D O Scanlon, H Oberhofer
Adapting Explainable Machine Learning to Study Mechanical Properties of 2D Hybrid Halide Perovskites Journal Article
In: Advanced Functional Materials, vol. n/a, no. n/a, pp. 2411652, 2024, ISSN: 1616-301X.
@article{nokey,
title = {Adapting Explainable Machine Learning to Study Mechanical Properties of 2D Hybrid Halide Perovskites},
author = {Y Yao and D Han and K B Spooner and X Jia and H Ebert and D O Scanlon and H Oberhofer},
url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/adfm.202411652},
doi = {https://doi.org/10.1002/adfm.202411652},
issn = {1616-301X},
year = {2024},
date = {2024-08-13},
journal = {Advanced Functional Materials},
volume = {n/a},
number = {n/a},
pages = {2411652},
abstract = {Abstract 2D hybrid organic and inorganic perovskites (HOIPs) are used as capping layers on top of 3D perovskites to enhance their stability while maintaining the desired power conversion efficiency (PCE). Therefore, the 2D HOIP needs to withstand mechanical stresses and deformations, making the stiffness an important observable. However, there is no model for unravelling the relationship between their crystal structures and mechanical properties. In this work, explainable machine learning (ML) models are used to accelerate the in silico prediction of mechanical properties of 2D HOIPs, as indicated by their out-of-plane and in-plane Young's modulus. The ML models can distinguish between stiff and non-stiff 2D HOIPs, and extract the dominant physical feature influencing their Young's moduli, viz. the metal-halogen-metal bond angle. Furthermore, the steric effect index (STEI) of cations is found to be a rough criterion for non-stiffness. Their optimal ranges are extracted from a probability analysis. Based on the strong correlation between the deformation of octahedra and the Young's modulus, the transferability of the approach from single-layer to multi-layer 2D HOIPs is demonstrated. This work represents a step toward unravelling the complex relationship between crystal structure and mechanical properties of 2D HOIPs using ML as a tool.},
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pubstate = {published},
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Abstract 2D hybrid organic and inorganic perovskites (HOIPs) are used as capping layers on top of 3D perovskites to enhance their stability while maintaining the desired power conversion efficiency (PCE). Therefore, the 2D HOIP needs to withstand mechanical stresses and deformations, making the stiffness an important observable. However, there is no model for unravelling the relationship between their crystal structures and mechanical properties. In this work, explainable machine learning (ML) models are used to accelerate the in silico prediction of mechanical properties of 2D HOIPs, as indicated by their out-of-plane and in-plane Young's modulus. The ML models can distinguish between stiff and non-stiff 2D HOIPs, and extract the dominant physical feature influencing their Young's moduli, viz. the metal-halogen-metal bond angle. Furthermore, the steric effect index (STEI) of cations is found to be a rough criterion for non-stiffness. Their optimal ranges are extracted from a probability analysis. Based on the strong correlation between the deformation of octahedra and the Young's modulus, the transferability of the approach from single-layer to multi-layer 2D HOIPs is demonstrated. This work represents a step toward unravelling the complex relationship between crystal structure and mechanical properties of 2D HOIPs using ML as a tool.
8.
S Ghan, E Diesen, C Kunkel, K Reuter, H Oberhofer
Interpreting Ultrafast Electron Transfer on Surfaces with a Converged First-Principles Newns-Anderson Chemisorption Function Journal Article
In: arXiv preprint arXiv:2303.11412, 2023.
@article{nokey,
title = {Interpreting Ultrafast Electron Transfer on Surfaces with a Converged First-Principles Newns-Anderson Chemisorption Function},
author = {S Ghan and E Diesen and C Kunkel and K Reuter and H Oberhofer},
url = {https://arxiv.org/abs/2303.11412},
doi = {https://doi.org/10.48550/arXiv.2303.11412},
year = {2023},
date = {2023-03-20},
journal = {arXiv preprint arXiv:2303.11412},
abstract = {We study the electronic coupling between an adsorbate and a metal surface by calculating tunneling matrix elements Had directly from first principles. For this we employ a projection of the Kohn-Sham Hamiltonian upon a diabatic basis using a version of the popular Projection-Operator Diabatization approach. An appropriate integration of couplings over the Brillouin zone allows the first calculation of a size-convergent Newns-Anderson chemisorption function, a coupling-weighted density of states measuring the line broadening of an adsorbate frontier state upon adsorption. This broadening corresponds to the experimentally-observed lifetime of an electron in the state, which we confirm for core-excited Ar∗(2p−13/24s) atoms on a number of transition metal (TM) surfaces. Yet, beyond just lifetimes, the chemisorption function is highly interpretable and encodes rich information on orbital phase interactions on the surface. The model thus captures and elucidates key aspects of the electron transfer process. Finally, a decomposition into angular momentum components reveals the hitherto unresolved role of the hybridized d-character of the TM surface in the resonant electron transfer, and elucidates the coupling of the adsorbate to the surface bands over the entire energy scale.},
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pubstate = {published},
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We study the electronic coupling between an adsorbate and a metal surface by calculating tunneling matrix elements Had directly from first principles. For this we employ a projection of the Kohn-Sham Hamiltonian upon a diabatic basis using a version of the popular Projection-Operator Diabatization approach. An appropriate integration of couplings over the Brillouin zone allows the first calculation of a size-convergent Newns-Anderson chemisorption function, a coupling-weighted density of states measuring the line broadening of an adsorbate frontier state upon adsorption. This broadening corresponds to the experimentally-observed lifetime of an electron in the state, which we confirm for core-excited Ar∗(2p−13/24s) atoms on a number of transition metal (TM) surfaces. Yet, beyond just lifetimes, the chemisorption function is highly interpretable and encodes rich information on orbital phase interactions on the surface. The model thus captures and elucidates key aspects of the electron transfer process. Finally, a decomposition into angular momentum components reveals the hitherto unresolved role of the hybridized d-character of the TM surface in the resonant electron transfer, and elucidates the coupling of the adsorbate to the surface bands over the entire energy scale.
7.
S J Weishäupl, D C Mayer, Y Cui, P Kumar, H Oberhofer, R A Fischer, J Hauer, A Pöthig
Recent advances of multiphoton absorption in metal–organic frameworks Journal Article
In: Journal of Materials Chemistry C, vol. 10, no. 18, pp. 6912-6934, 2022, ISSN: 2050-7526.
@article{nokey,
title = {Recent advances of multiphoton absorption in metal\textendashorganic frameworks},
author = {S J Weish\"{a}upl and D C Mayer and Y Cui and P Kumar and H Oberhofer and R A Fischer and J Hauer and A P\"{o}thig},
url = {http://dx.doi.org/10.1039/D2TC00191H},
doi = {10.1039/D2TC00191H},
issn = {2050-7526},
year = {2022},
date = {2022-04-14},
journal = {Journal of Materials Chemistry C},
volume = {10},
number = {18},
pages = {6912-6934},
abstract = {Inorganic\textendashorganic hybrid materials such as metal\textendashorganic frameworks (MOFs) or coordination polymers (CPs) are of high interest in chemistry and materials science due to their modular design and versatile applicability, for example in gas storage, catalysis and sensor systems. Moreover, their tunability allows for photophysically relevant applications, such as multiphoton absorption (MPA). MPA is one of the most important non-linear optical effects, employed in optical limiting and two-photon fluorescence microscopy as well as for three-dimensional data storage. In this review we outline recent advances of MOFs and CPs regarding their MPA response properties. In the first part, we discuss the theoretical background of MPA absorbing linker molecules and effect of excitonic coupling when aligned within a rigid framework assembly. Furthermore, different state-of-the-art scanning and non-scanning measurement techniques for two-photon absorption (TPA) spectroscopy are compared for their advantages as well as their limitations. Additionally, we comprehensively present the latest progress of linker-based MPA materials (MOFs or surface anchored MOFs) and the relation between their framework-structure and their MPA cross section. In the last part of this review, future applications and research directions for the above outlined materials are discussed and illustrated.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Inorganic–organic hybrid materials such as metal–organic frameworks (MOFs) or coordination polymers (CPs) are of high interest in chemistry and materials science due to their modular design and versatile applicability, for example in gas storage, catalysis and sensor systems. Moreover, their tunability allows for photophysically relevant applications, such as multiphoton absorption (MPA). MPA is one of the most important non-linear optical effects, employed in optical limiting and two-photon fluorescence microscopy as well as for three-dimensional data storage. In this review we outline recent advances of MOFs and CPs regarding their MPA response properties. In the first part, we discuss the theoretical background of MPA absorbing linker molecules and effect of excitonic coupling when aligned within a rigid framework assembly. Furthermore, different state-of-the-art scanning and non-scanning measurement techniques for two-photon absorption (TPA) spectroscopy are compared for their advantages as well as their limitations. Additionally, we comprehensively present the latest progress of linker-based MPA materials (MOFs or surface anchored MOFs) and the relation between their framework-structure and their MPA cross section. In the last part of this review, future applications and research directions for the above outlined materials are discussed and illustrated.
6.
M Kick, C Scheurer, H Oberhofer
Polaron-Assisted Charge Transport in Li-Ion Battery Anode Materials Journal Article
In: ACS Applied Energy Materials, 2021.
@article{,
title = {Polaron-Assisted Charge Transport in Li-Ion Battery Anode Materials},
author = {M Kick and C Scheurer and H Oberhofer},
url = {https://doi.org/10.1021/acsaem.1c01767},
doi = {10.1021/acsaem.1c01767},
year = {2021},
date = {2021-08-04},
journal = {ACS Applied Energy Materials},
abstract = {Lithium-ion batteries are without a doubt a key technology in the coming energy revolution. It is thus all the more surprising that one of the more prevalent Li battery anode materials, reduced lithium titanium oxide (LTO, Li4Ti5O12), is still poorly understood on a microscopic level. While recent theoretical and experimental evidence suggests that a polaron hopping mechanism is responsible for the increased electronic conductivity of reduced LTO, no such explanation exists for the concurrent improvements to the ionic mobility. In this computational study, we show that the presence of polaronic Ti3+ centers can indeed lead to a significant lowering of Li hopping barriers in both bulk and surface reduced LTO. For the latter, we find a reduced barrier height of roughly 40 meV compared to that of our pristine reference. This is in accordance with experimental findings showing that lithium-ion diffusion in reduced LTO is twice as high as that for pristine LTO. Finally, we show that\textemdashin accordance with experimental observations\textemdashpolaron formation upon lithiation of LTO leads to a similar behavior. Altogether, our analysis hints at a correlated movement of Li ions and polarons, highlighting LTO’s potential for rational defect engineering.},
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Lithium-ion batteries are without a doubt a key technology in the coming energy revolution. It is thus all the more surprising that one of the more prevalent Li battery anode materials, reduced lithium titanium oxide (LTO, Li4Ti5O12), is still poorly understood on a microscopic level. While recent theoretical and experimental evidence suggests that a polaron hopping mechanism is responsible for the increased electronic conductivity of reduced LTO, no such explanation exists for the concurrent improvements to the ionic mobility. In this computational study, we show that the presence of polaronic Ti3+ centers can indeed lead to a significant lowering of Li hopping barriers in both bulk and surface reduced LTO. For the latter, we find a reduced barrier height of roughly 40 meV compared to that of our pristine reference. This is in accordance with experimental findings showing that lithium-ion diffusion in reduced LTO is twice as high as that for pristine LTO. Finally, we show that—in accordance with experimental observations—polaron formation upon lithiation of LTO leads to a similar behavior. Altogether, our analysis hints at a correlated movement of Li ions and polarons, highlighting LTO’s potential for rational defect engineering.
5.
S Ghan, C Kunkel, K Reuter, H Oberhofer
Improved Projection-Operator Diabatization Schemes for the Calculation of Electronic Coupling Values Journal Article
In: Journal of Chemical Theory and Computation, vol. 16, no. 12, pp. 7431-7443, 2020, ISSN: 1549-9618.
@article{,
title = {Improved Projection-Operator Diabatization Schemes for the Calculation of Electronic Coupling Values},
author = {S Ghan and C Kunkel and K Reuter and H Oberhofer},
url = {https://doi.org/10.1021/acs.jctc.0c00887},
doi = {10.1021/acs.jctc.0c00887},
issn = {1549-9618},
year = {2020},
date = {2020-11-10},
urldate = {2020-11-10},
journal = {Journal of Chemical Theory and Computation},
volume = {16},
number = {12},
pages = {7431-7443},
abstract = {We address a long-standing ambiguity in the DFT-based projection-operator diabatization method for charge transfer couplings in donor\textendashacceptor systems. It has long been known that the original method yields diabats which are not strictly fragment-localized due to mixing arising from basis-set orthogonalization. We demonstrate that this can contribute to a severe underestimation of coupling strengths and a spurious dependence on the choice of the basis set. As a remedy, we reformulate the method within a simple tight-binding model to generate diabats with increased localization, yielding a proper basis set convergence and improved performance for the general Hab11 benchmark set. Orthogonality of diabats is ensured either through symmetric L\"{o}wdin or asymmetric Gram-Schmid procedures, the latter of which offers to extend these improvements to asymmetric systems such as adsorbates on surfaces.},
keywords = {},
pubstate = {published},
tppubtype = {article}
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We address a long-standing ambiguity in the DFT-based projection-operator diabatization method for charge transfer couplings in donor–acceptor systems. It has long been known that the original method yields diabats which are not strictly fragment-localized due to mixing arising from basis-set orthogonalization. We demonstrate that this can contribute to a severe underestimation of coupling strengths and a spurious dependence on the choice of the basis set. As a remedy, we reformulate the method within a simple tight-binding model to generate diabats with increased localization, yielding a proper basis set convergence and improved performance for the general Hab11 benchmark set. Orthogonality of diabats is ensured either through symmetric Löwdin or asymmetric Gram-Schmid procedures, the latter of which offers to extend these improvements to asymmetric systems such as adsorbates on surfaces.
4.
M Kick, C Scheurer, H Oberhofer
Formation and stability of small polarons at the lithium-terminated Li4Ti5O12 (LTO) (111) surface Journal Article
In: The Journal of Chemical Physics, vol. 153, no. 14, pp. 144701, 2020.
@article{,
title = {Formation and stability of small polarons at the lithium-terminated Li4Ti5O12 (LTO) (111) surface},
author = {M Kick and C Scheurer and H Oberhofer},
url = {https://aip.scitation.org/doi/abs/10.1063/5.0021443},
doi = {10.1063/5.0021443},
year = {2020},
date = {2020-10-08},
journal = {The Journal of Chemical Physics},
volume = {153},
number = {14},
pages = {144701},
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pubstate = {published},
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3.
M Kick, C Grosu, M Schuderer, C Scheurer, H Oberhofer
Mobile Small Polarons Qualitatively Explain Conductivity in Lithium Titanium Oxide Battery Electrodes Journal Article
In: Journal of Physical Chemistry Letters, vol. 11, no. 7, pp. 2535-2540, 2020, ISSN: 1948-7185.
@article{,
title = {Mobile Small Polarons Qualitatively Explain Conductivity in Lithium Titanium Oxide Battery Electrodes},
author = {M Kick and C Grosu and M Schuderer and C Scheurer and H Oberhofer},
url = {\<Go to ISI\>://WOS:000526348400022},
doi = {10.1021/acs.jpclett.0c00568},
issn = {1948-7185},
year = {2020},
date = {2020-03-12},
journal = {Journal of Physical Chemistry Letters},
volume = {11},
number = {7},
pages = {2535-2540},
abstract = {Lithium titanium oxide Li4Ti5O12 is an intriguing anode material promising particularly long-life batteries, due to its remarkable phase stability during (dis)charging of the cell. However, its usage is limited by its low intrinsic electronic conductivity. Introducing oxygen vacancies can be one method for overcoming this drawback, possibly by altering the charge carrier transport mechanism. We use Hubbard corrected density functional theory to show that polaronic states in combination with a possible hopping mechanism can play a crucial role in the experimentally observed increase in electronic conductivity. To gauge polaronic charge mobility, we compute the relative stabilities of different localization patterns and estimate polaron hopping barrier heights.},
keywords = {},
pubstate = {published},
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Lithium titanium oxide Li4Ti5O12 is an intriguing anode material promising particularly long-life batteries, due to its remarkable phase stability during (dis)charging of the cell. However, its usage is limited by its low intrinsic electronic conductivity. Introducing oxygen vacancies can be one method for overcoming this drawback, possibly by altering the charge carrier transport mechanism. We use Hubbard corrected density functional theory to show that polaronic states in combination with a possible hopping mechanism can play a crucial role in the experimentally observed increase in electronic conductivity. To gauge polaronic charge mobility, we compute the relative stabilities of different localization patterns and estimate polaron hopping barrier heights.
2.
M Kick, H Oberhofer
Towards a transferable design of solid-state embedding models on the example of a rutile TiO2 (110) surface Journal Article
In: Journal of Chemical Physics, vol. 151, no. 18, 2019, ISSN: 0021-9606.
@article{,
title = {Towards a transferable design of solid-state embedding models on the example of a rutile TiO2 (110) surface},
author = {M Kick and H Oberhofer},
url = {\<Go to ISI\>://WOS:000497760200011},
doi = {10.1063/1.5125204},
issn = {0021-9606},
year = {2019},
date = {2019-11-14},
journal = {Journal of Chemical Physics},
volume = {151},
number = {18},
keywords = {},
pubstate = {published},
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1.
C Muschielok, H Oberhofer
Aspects of semiconductivity in soft, porous metal-organic framework crystals Journal Article
In: Journal of Chemical Physics, vol. 151, no. 1, 2019, ISSN: 0021-9606.
@article{,
title = {Aspects of semiconductivity in soft, porous metal-organic framework crystals},
author = {C Muschielok and H Oberhofer},
url = {\<Go to ISI\>://WOS:000474214600025},
doi = {10.1063/1.5108995},
issn = {0021-9606},
year = {2019},
date = {2019-07-03},
journal = {Journal of Chemical Physics},
volume = {151},
number = {1},
keywords = {},
pubstate = {published},
tppubtype = {article}
}