Blöchl, Peter

[["dc.bibliographiccitation.firstpage","635"],["dc.bibliographiccitation.issue","3"],["dc.bibliographiccitation.journal","physica status solidi (a)"],["dc.bibliographiccitation.lastpage","648"],["dc.bibliographiccitation.volume","213"],["dc.contributor.author","Basu, Debanjan"],["dc.contributor.author","Bloechl, Peter E."],["dc.date.accessioned","2018-11-07T10:17:34Z"],["dc.date.available","2018-11-07T10:17:34Z"],["dc.date.issued","2016"],["dc.description.abstract","Structuring materials is one mechanism to influence the thermal conductivity and thus thermoelectric efficiency. In order to investigate the scattering of phonons in multilayer structures we developed a beam matching technique, which is based on the concept of individual phonons and their scattering at interfaces. One of the major goals is to efficiently determine the complex band structure of the bulkmaterials. The complex band structure is determined using selected k-points on a triangulated grid in the complex plane of wave vectors perpendicular to the interface. Matching the phonon modes at an interface is translated to a singular value problem. Its null-vectors provide the coupling coefficients of the phonon modes across the interface. Besides giving explicit access to the modes as they scatter at the interface, the technique provides the transfer matrices, that provide the transmission coefficient of any multilayer structure. The transmission coefficient, in turn, yields the phononic thermal conductance for coherent transport. The knowledge of the matched phonons forms the basis of investigating incoherent transport under the influence of phonon phonon or impurity scattering. (C) 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim"],["dc.description.sponsorship","Deutsche Forschungsgemeinschaft [SPP 1386, SFB1073]"],["dc.identifier.arxiv","1511.05015"],["dc.identifier.doi","10.1002/pssa.201532488"],["dc.identifier.isi","000372719800016"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/41253"],["dc.notes.status","zu prüfen"],["dc.notes.submitter","Najko"],["dc.relation","SFB 1073: Kontrolle von Energiewandlung auf atomaren Skalen"],["dc.relation","SFB 1073 | Topical Area A | A04 Kontrolle von Energiedissipation an Oberflächen mittels einstellbaren Eigenschaften von Grenzflächen"],["dc.relation.issn","1862-6319"],["dc.relation.issn","1862-6300"],["dc.title","Beam matching: A method to study phonon transport through interfaces and multilayer structures"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dc.type.peerReviewed","yes"],["dc.type.subtype","original_ja"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.issue","20"],["dc.bibliographiccitation.journal","Physical Review B"],["dc.bibliographiccitation.volume","101"],["dc.contributor.author","Eckhoff, Marco"],["dc.contributor.author","Blöchl, Peter E."],["dc.contributor.author","Behler, Jörg"],["dc.date.accessioned","2020-12-10T18:20:23Z"],["dc.date.available","2020-12-10T18:20:23Z"],["dc.date.issued","2020"],["dc.identifier.doi","10.1103/PhysRevB.101.205113"],["dc.identifier.eissn","2469-9969"],["dc.identifier.issn","2469-9950"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/75546"],["dc.language.iso","en"],["dc.notes.intern","DOI Import GROB-354"],["dc.relation","SFB 1073: Kontrolle von Energiewandlung auf atomaren Skalen"],["dc.relation","SFB 1073 | Topical Area B | B03 Relaxation, Thermalisierung, Transport und Kondensation in hochangeregten Festkörpern"],["dc.relation","SFB 1073 | Topical Area C | C03 Vom Elektronentransfer zur chemischen Energiespeicherung: ab-initio Untersuchungen korrelierter Prozesse"],["dc.title","Hybrid density functional theory benchmark study on lithium manganese oxides"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dc.type.subtype","original_ja"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.issue","23"],["dc.bibliographiccitation.journal","Physical Review. B"],["dc.bibliographiccitation.volume","97"],["dc.contributor.author","Köhler, Thomas"],["dc.contributor.author","Rajpurohit, Sangeeta"],["dc.contributor.author","Schumann, Ole"],["dc.contributor.author","Paeckel, Sebastian"],["dc.contributor.author","Biebl, Fabian R. A."],["dc.contributor.author","Sotoudeh, Mohsen"],["dc.contributor.author","Kramer, Stephan C."],["dc.contributor.author","Blöchl, Peter E."],["dc.contributor.author","Kehrein, Stefan K."],["dc.contributor.author","Manmana, Salvatore R."],["dc.date.accessioned","2020-12-10T18:25:06Z"],["dc.date.available","2020-12-10T18:25:06Z"],["dc.date.issued","2018"],["dc.description.abstract","We investigate the evolution of a photoexcitation in correlated materials over a wide range of time scales. The system studied is a one-dimensional model of a manganite with correlated electron, spin, orbital, and lattice degrees of freedom, which we relate to the three-dimensional material Pr$_{1-x}$Ca$_{x}$MnO$_3$. The ground-state phases for the entire composition range are determined and rationalized by a coarse-grained polaron model. At half-doping a pattern of antiferromagnetically coupled Zener polarons is realized. Using time-dependent density-matrix renormalization group (tDMRG), we treat the electronic quantum dynamics following the excitation. The emergence of quasiparticles is addressed, and the relaxation of the nonequilibrium quasiparticle distribution is investigated via a linearized quantum-Boltzmann equation. Our approach shows that the magnetic microstructure caused by the Zener polarons leads to an increase of the relaxation times of the excitation."],["dc.identifier.arxiv","1610.07246v4"],["dc.identifier.doi","10.1103/PhysRevB.97.235120"],["dc.identifier.eissn","2469-9969"],["dc.identifier.issn","2469-9950"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/75574"],["dc.language.iso","en"],["dc.notes.intern","DOI Import GROB-354"],["dc.relation","SFB 1073: Kontrolle von Energiewandlung auf atomaren Skalen"],["dc.relation","SFB 1073 | Topical Area B | B03 Relaxation, Thermalisierung, Transport und Kondensation in hochangeregten Festkörpern"],["dc.relation","SFB 1073 | Topical Area C | C03 Vom Elektronentransfer zur chemischen Energiespeicherung: ab-initio Untersuchungen korrelierter Prozesse"],["dc.relation.issn","2469-9950"],["dc.relation.issn","2469-9969"],["dc.title","Relaxation of photoexcitations in polaron-induced magnetic microstructures"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dc.type.subtype","original_ja"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.issue","1"],["dc.bibliographiccitation.journal","Physical Review B"],["dc.bibliographiccitation.volume","102"],["dc.contributor.author","Rajpurohit, Sangeeta"],["dc.contributor.author","Jooss, Christian"],["dc.contributor.author","Blöchl, Peter E."],["dc.date.accessioned","2021-04-14T08:24:12Z"],["dc.date.available","2021-04-14T08:24:12Z"],["dc.date.issued","2020"],["dc.description.abstract","The dynamics of electrons, spins, and phonons induced by optical femtosecond pulses has been simulated for the polaronic crystal Pr1/2Ca1/2MnO3. The model used for the simulation has been derived from first-principles calculations. The simulations reproduce the experimentally observed melting of charge and orbital order with increasing fluence. The loss of charge order in the high-fluence regime induces a transition to a ferromagnetic metal. At low fluence, the dynamics is deterministic and coherent phonons are created by the repopulation of electronic orbitals, which are strongly coupled to the phonon degrees of freedom. In contrast to the low-fluence regime, the magnetic transitions occurring at higher fluence can be attributed to a quasithermal transition of a cold-plasma-like state with hot electrons and cold phonons and spins. The findings can be rationalized in a more complete picture of the electronic structure that goes beyond the simple ionic picture of charge order."],["dc.identifier.doi","10.1103/PhysRevB.102.014302"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/81203"],["dc.language.iso","en"],["dc.notes.intern","DOI Import GROB-399"],["dc.relation","SFB 1073: Kontrolle von Energiewandlung auf atomaren Skalen"],["dc.relation","SFB 1073 | Topical Area B | B02 Photonen-getriebener Energietransfer über Grenzflächen zwischen Materialien mit starken Korrelationen"],["dc.relation","SFB 1073 | Topical Area B | B03 Relaxation, Thermalisierung, Transport und Kondensation in hochangeregten Festkörpern"],["dc.relation","SFB 1073 | Topical Area C | C03 Vom Elektronentransfer zur chemischen Energiespeicherung: ab-initio Untersuchungen korrelierter Prozesse"],["dc.relation.eissn","2469-9969"],["dc.relation.issn","2469-9950"],["dc.relation.orgunit","Institut für Materialphysik"],["dc.rights","CC BY 4.0"],["dc.title","Evolution of the magnetic and polaronic order of Pr1/2Ca1/2MnO3 following an ultrashort light pulse"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dc.type.subtype","original_ja"],["dc.type.version","published_version"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.artnumber","125801"],["dc.bibliographiccitation.issue","12"],["dc.bibliographiccitation.journal","Physical Review Materials"],["dc.bibliographiccitation.volume","5"],["dc.contributor.author","Sotoudeh, Mohsen"],["dc.contributor.author","Bongers-Loth, Marian David"],["dc.contributor.author","Roddatis, Vladimir"],["dc.contributor.author","Čížek, Jakub"],["dc.contributor.author","Nowak, Carsten"],["dc.contributor.author","Wenderoth, Martin"],["dc.contributor.author","Blöchl, Peter"],["dc.contributor.author","Pundt, Astrid"],["dc.date.accessioned","2022-01-11T14:05:56Z"],["dc.date.available","2022-01-11T14:05:56Z"],["dc.date.issued","2021"],["dc.identifier.doi","10.1103/PhysRevMaterials.5.125801"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/97781"],["dc.language.iso","en"],["dc.notes.intern","DOI-Import GROB-507"],["dc.relation","SFB 1073: Kontrolle von Energiewandlung auf atomaren Skalen"],["dc.relation","SFB 1073 | Topical Area B | B03 Relaxation, Thermalisierung, Transport und Kondensation in hochangeregten Festkörpern"],["dc.relation","SFB 1073 | Topical Area B: Umwandlung von optischen Schwingungen"],["dc.relation","SFB 1073 | Topical Area C: Photonen- und elektronengetriebene Reaktionen"],["dc.relation","SFB 1073 | Topical Area C | C03 Vom Elektronentransfer zur chemischen Energiespeicherung: ab-initio Untersuchungen korrelierter Prozesse"],["dc.relation","SFB 1073 | Topical Area C | C04 Untersuchung und Kontrolle photochemischer Reaktionen durch lokale optische Anregung im Rastertunnelmikroskop"],["dc.relation","SFB 1073 | Topical Area C | C06"],["dc.relation","SFB 1073 | Topical Area Z"],["dc.relation","SFB 1073 | Topical Area Z | Z02 Hochauflösende Charakterisierung von Grenzflächen"],["dc.relation.eissn","2475-9953"],["dc.title","Hydrogen-related defects in titanium dioxide at the interface to palladium"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dc.type.subtype","original_ja"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.issue","5"],["dc.bibliographiccitation.journal","Physical Review Applied"],["dc.bibliographiccitation.volume","14"],["dc.contributor.author","Kressdorf, B."],["dc.contributor.author","Meyer, T."],["dc.contributor.author","Belenchuk, A."],["dc.contributor.author","Shapoval, O."],["dc.contributor.author","ten Brink, M."],["dc.contributor.author","Melles, S."],["dc.contributor.author","Ross, U."],["dc.contributor.author","Hoffmann, J."],["dc.contributor.author","Moshnyaga, Vasily"],["dc.contributor.author","Seibt, Michael"],["dc.contributor.author","Blöchl, Peter"],["dc.contributor.author","Jooss, Christian"],["dc.date.accessioned","2021-04-14T08:31:35Z"],["dc.date.available","2021-04-14T08:31:35Z"],["dc.date.issued","2020"],["dc.description.abstract","Harvesting of solar energy by hot carriers from optically induced intraband transitions offers new perspectives for photovoltaic energy conversion. Clearly, mechanisms slowing down hot-carrier thermalization constitute a fundamental core of such pathways of third-generation photovoltaics. The intriguing concept of hot polarons stabilized by long-range phonon correlations in charge-ordered strongly correlated three-dimensional metal-oxide perovskite films has emerged and been demonstrated for Pr0.7Ca0.3MnO3 at low temperature. In this work, a tailored approach to extending such processes to room temperature is presented. It consists of a specially designed epitaxial growth of two-dimensional Ruddlesden-Popper Pr0.5Ca1.5MnO4 films on Nb:SrTiO3 with a charge-ordering transition at TCO ∼ 320 K. This opens the route to a different phonon-bottleneck strategy of slowing down carrier relaxation by strong coupling of electrons to cooperative lattice modes."],["dc.identifier.doi","10.1103/PhysRevApplied.14.054006"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/83645"],["dc.language.iso","en"],["dc.notes.intern","DOI Import GROB-399"],["dc.relation","SFB 1073: Kontrolle von Energiewandlung auf atomaren Skalen"],["dc.relation","SFB 1073 | Topical Area A | A02 Verständnis und Manipulation von Dissipationskanälen des Energietransports"],["dc.relation","SFB 1073 | Topical Area B | B02 Photonen-getriebener Energietransfer über Grenzflächen zwischen Materialien mit starken Korrelationen"],["dc.relation","SFB 1073 | Topical Area B | B03 Relaxation, Thermalisierung, Transport und Kondensation in hochangeregten Festkörpern"],["dc.relation","SFB 1073 | Topical Area Z | Z02 Hochauflösende Charakterisierung von Grenzflächen"],["dc.relation.eissn","2331-7019"],["dc.relation.orgunit","Institut für Materialphysik"],["dc.rights","CC BY 4.0"],["dc.title","Room-Temperature Hot-Polaron Photovoltaics in the Charge-Ordered State of a Layered Perovskite Oxide Heterojunction"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dc.type.subtype","original_ja"],["dc.type.version","published_version"],["dspace.entity.type","Publication"],["local.message.claim","2022-01-20T08:58:36.159+0000|||rp114901|||submit_approve|||dc_contributor_author|||None"]]

[["dc.bibliographiccitation.firstpage","164107"],["dc.bibliographiccitation.issue","16"],["dc.bibliographiccitation.journal","The Journal of Chemical Physics"],["dc.bibliographiccitation.volume","153"],["dc.contributor.author","Eckhoff, Marco"],["dc.contributor.author","Lausch, Knut Nikolas"],["dc.contributor.author","Blöchl, Peter E."],["dc.contributor.author","Behler, Jörg"],["dc.date.accessioned","2021-04-14T08:31:42Z"],["dc.date.available","2021-04-14T08:31:42Z"],["dc.date.issued","2020"],["dc.identifier.doi","10.1063/5.0021452"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/83687"],["dc.language.iso","en"],["dc.notes.intern","DOI Import GROB-399"],["dc.relation","SFB 1073: Kontrolle von Energiewandlung auf atomaren Skalen"],["dc.relation","SFB 1073 | Topical Area C | C03 Vom Elektronentransfer zur chemischen Energiespeicherung: ab-initio Untersuchungen korrelierter Prozesse"],["dc.relation.eissn","1089-7690"],["dc.relation.issn","0021-9606"],["dc.title","Predicting oxidation and spin states by high-dimensional neural networks: Applications to lithium manganese oxide spinels"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dc.type.subtype","original_ja"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.issue","17"],["dc.bibliographiccitation.journal","Physical Review B"],["dc.bibliographiccitation.volume","102"],["dc.contributor.author","Eckhoff, Marco"],["dc.contributor.author","Schönewald, Florian"],["dc.contributor.author","Risch, Marcel"],["dc.contributor.author","Volkert, Cynthia A."],["dc.contributor.author","Blöchl, Peter E."],["dc.contributor.author","Behler, Jörg"],["dc.date.accessioned","2021-04-14T08:31:34Z"],["dc.date.available","2021-04-14T08:31:34Z"],["dc.date.issued","2020"],["dc.identifier.doi","10.1103/PhysRevB.102.174102"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/83639"],["dc.language.iso","en"],["dc.notes.intern","DOI Import GROB-399"],["dc.relation","SFB 1073: Kontrolle von Energiewandlung auf atomaren Skalen"],["dc.relation","SFB 1073 | Topical Area C | C03 Vom Elektronentransfer zur chemischen Energiespeicherung: ab-initio Untersuchungen korrelierter Prozesse"],["dc.relation","SFB 1073 | Topical Area C | C05 Kontrolle Elektronen-getriebener Chemie durch Interkalation"],["dc.relation.eissn","2469-9969"],["dc.relation.issn","2469-9950"],["dc.relation.orgunit","Institut für Materialphysik"],["dc.title","Closing the gap between theory and experiment for lithium manganese oxide spinels using a high-dimensional neural network potential"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dc.type.subtype","original_ja"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.artnumber","234109"],["dc.bibliographiccitation.issue","23"],["dc.bibliographiccitation.journal","The Journal of Chemical Physics"],["dc.bibliographiccitation.volume","156"],["dc.contributor.author","ten Brink, M."],["dc.contributor.author","Gräber, S."],["dc.contributor.author","Hopjan, M."],["dc.contributor.author","Jansen, D."],["dc.contributor.author","Stolpp, J."],["dc.contributor.author","Heidrich-Meisner, F."],["dc.contributor.author","Blöchl, P. E."],["dc.date.accessioned","2022-07-01T07:34:58Z"],["dc.date.available","2022-07-01T07:34:58Z"],["dc.date.issued","2022"],["dc.description.abstract","We benchmark a set of quantum-chemistry methods, including multitrajectory Ehrenfest, fewest-switches surface-hopping, and multiconfigurational-Ehrenfest dynamics, against exact quantum-many-body techniques by studying real-time dynamics in the Holstein model. This is a paradigmatic model in condensed matter theory incorporating a local coupling of electrons to Einstein phonons. For the two-site and three-site Holstein model, we discuss the exact and quantum-chemistry methods in terms of the Born–Huang formalism, covering different initial states, which either start on a single Born–Oppenheimer surface, or with the electron localized to a single site. For extended systems with up to 51 sites, we address both the physics of single Holstein polarons and the dynamics of charge-density waves at finite electron densities. For these extended systems, we compare the quantum-chemistry methods to exact dynamics obtained from time-dependent density matrix renormalization group calculations with local basis optimization (DMRG-LBO). We observe that the multitrajectory Ehrenfest method, in general, only captures the ultrashort time dynamics accurately. In contrast, the surface-hopping method with suitable corrections provides a much better description of the long-time behavior but struggles with the short-time description of coherences between different Born–Oppenheimer states. We show that the multiconfigurational Ehrenfest method yields a significant improvement over the multitrajectory Ehrenfest method and can be converged to the exact results in small systems with moderate computational efforts. We further observe that for extended systems, this convergence is slower with respect to the number of configurations. Our benchmark study demonstrates that DMRG-LBO is a useful tool for assessing the quality of the quantum-chemistry methods."],["dc.description.sponsorship"," Deutsche Forschungsgemeinschaft 501100001659"],["dc.identifier.doi","10.1063/5.0092063"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/112055"],["dc.language.iso","en"],["dc.notes.intern","DOI-Import GROB-581"],["dc.relation.eissn","1089-7690"],["dc.relation.issn","0021-9606"],["dc.title","Real-time non-adiabatic dynamics in the one-dimensional Holstein model: Trajectory-based vs exact methods"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.artnumber","035145"],["dc.bibliographiccitation.issue","3"],["dc.bibliographiccitation.journal","Physical Review. B"],["dc.bibliographiccitation.volume","92"],["dc.contributor.author","Mildner, Stephanie"],["dc.contributor.author","Hoffmann, J."],["dc.contributor.author","Bloechl, Peter E."],["dc.contributor.author","Techert, Simone"],["dc.contributor.author","Jooss, Christian"],["dc.date.accessioned","2018-11-07T09:54:30Z"],["dc.date.available","2018-11-07T09:54:30Z"],["dc.date.issued","2015"],["dc.description.abstract","Small polaron optical properties are studied comprehensively in thin film samples of the narrow bandwidth manganite Pr1-xCaxMnO3 by optical absorption spectroscopy as a function of doping and temperature. A broad near infrared double-peak absorption band in the optical conductivity spectras is observed and interpreted in the framework of photon-assisted small polaron intersite hopping and on-site Jahn-Teller excitation. Application of quasiclassical small polaron theory to both transitions allows an approximate determination of polaron specific parameters like the polaron binding energy, the characteristic phonon energy, as well as the Jahn-Teller splitting energy as a function of temperature and doping. Based on electronic structure calculations, we consider the impact of the hybridization of O 2p and Mn 3d electronic states on the Jahn-Teller splitting and the polaron properties. The interplay between hopping and Jahn-Teller excitations is discussed in the alternative pictures of mixed valence Mn3+/Mn4+ sites (Jahn-Teller polaron) and equivalent Mn(3+x)+ sites (Zener polaron). We give a careful evaluation of the estimated polaron parameters and discuss the limitations of small polaron quasiclassical theory for application to narrow bandwidth manganites."],["dc.description.sponsorship","DFG [SFB 602, A20, SFB 1073, B02, C02]"],["dc.identifier.doi","10.1103/PhysRevB.92.035145"],["dc.identifier.isi","000358436600005"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/36548"],["dc.notes.status","zu prüfen"],["dc.notes.submitter","Najko"],["dc.relation","SFB 1073: Kontrolle von Energiewandlung auf atomaren Skalen"],["dc.relation","SFB 1073 | Topical Area B | B02 Photonen-getriebener Energietransfer über Grenzflächen zwischen Materialien mit starken Korrelationen"],["dc.relation","SFB 1073 | Topical Area C | C02 In situ hochauflösende Untersuchung des aktiven Zustands bei der photo- und elektrochemischen Wasserspaltung"],["dc.relation.issn","1550-235X"],["dc.relation.issn","1098-0121"],["dc.relation.orgunit","Institut für Materialphysik"],["dc.relation.orgunit","Institut für Röntgenphysik"],["dc.relation.workinggroup","RG Techert (Structural Dynamics in Chemical Systems)"],["dc.title","Temperature- and doping-dependent optical absorption in the small-polaron system Pr1-xCaxMnO3"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dc.type.peerReviewed","yes"],["dc.type.subtype","original_ja"],["dspace.entity.type","Publication"]]