D&D5 - Correlated Oxides

Related publications (until January 2023)

• S. Beck, A. Hampel, O. Parcollet, C. Ederer, A. Georges, Charge self-consistent electronic structure calculations with dynamical mean-field theory using Quantum ESPRESSO, Wannier 90 and TRIQS, Journal of Physics: Condensed Matter 34, 235601 (2022). [Open Access URL]
  1st dataset on GitHub.
  2nd dataset on GitHub.
  Group(s): Ederer / Project(s): DD5
• A. Carta, C. Ederer, Evidence for Jahn-Teller-driven metal-insulator transition in strained SrCrO_3 from first-principles calculations, Physical Review Materials 6, 075004 (2022). [Open Access URL]
  Group(s): Ederer / Project(s): DD5
• G. De Luca, J. Spring, M. Kaviani, S. Jöhr, M. Campanini, A. Zakharova, C. Guillemard, J. Herrero-Martin, R. Erni, C. Piamonteze, M. D. Rossell, U. Aschauer, M. Gibert, Top-Layer Engineering Reshapes Charge Transfer at Polar Oxide Interfaces, Advanced Materials 34, 2203071 (2022). [Open Access URL]
  Group(s): Gibert / Project(s): DD5
• S. Parchenko, N. O. Hernandez, M. Savoini, M. Porer, M. Decker, B. Burganov, E. M. Bothschafter, C. Dornes, Y. W. Windsor, M. Ramakrishnan, L. Rettig, M. Buzzi, D. Schick, K. Holldack, N. Pontius, C. Schuessler-Langeheine, M. Radovic, J. A. Heuver, B. Noheda, S. L. Johnson, U. Staub, Ultrafast probe of magnetization dynamics in multiferroic CoCr_2O_4 and Co_0.975Ge_0.025Cr_2O_4, Physical Review B 105, 064432 (2022). [Open Access URL]
  Dataset on PSI Public Data Repository.
  Group(s): Staub / Project(s): DD5
• F. Petocchi, C. Nicholson, B. Salzmann, D. Pasquier, O. Yazyev, C. Monney, P. Werner, Mott versus Hybridization Gap in the Low-Temperature Phase of 1T-TaS_2, Physical Review Letters 129, 016402 (2022). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Werner, Yazyev / Project(s): ASM, DD5, DD6
• C. Ricca, U. Aschauer, Photochemical anisotropy and direction-dependent optical absorption in semiconductors, The Journal of Chemical Physics 156, 154703 (2022). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Aschauer / Project(s): DD5
• T. N. Tošić, Q. N. Meier, N. A. Spaldin, Influence of the triangular Mn-O breathing mode on magnetic ordering in multiferroic hexagonal manganites, Physical Review Materials 4, 033204 (2022). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Spaldin / Project(s): DD5
• H. Ueda, E. Skoropata, M. Burian, V. Ukleev, G. S. Perren, L. Leroy, J. Zaccaro, U. Staub, Conical spin order with chiral quadrupole helix in CsCuCl_3, Physical Review B 105, 144408 (2022). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Staub / Project(s): DD5
• H. Ueda, E. Skoropata, C. Piamonteze, N. O. Hernandez, M. Burian, Y. Tanaka, C. Klauser, S. Damerio, B. Noheda, U. Staub, Unusual ferrimagnetism in CaFe_2O_4, Physical Review Materials 6, 124405 (2022). [Open Access URL]
  Dataset on PSI Public Data Repository.
  Group(s): Staub / Project(s): DD5
• R. Zhang, M. E. Merkel, S. Beck, C. Ederer, Training biases in machine learning for the analytic continuation of quantum many-body Green's functions, Physical Review Materials 4, 043082 (2022). [Open Access URL]
  Dataset on Zenodo.
  Group(s): Ederer / Project(s): DD5
• M. E. Merkel, C. Ederer, Charge disproportionation and Hund's insulating behavior in a five-orbital Hubbard model applicable to d⁴ perovskites, Physical Review B 104, 165135 (2021). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Ederer / Project(s): DD5

• C. Ricca, U. Aschauer, Interplay between polarization, strain, and defect pairs in Fe-doped SrMnO_3-δ, Physical Review Research 3, 033237 (2021). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Aschauer / Project(s): DD5
• J. R. L. Mardegan, S. Zerdane, G. Mancini, V. Esposito, J. R. Rouxel, R. Mankowsky, C. Svetina, N. Gurung, S. Parchenko, M. Porer, B. Burganov, Y. Deng, P. Beaud, G. Ingold, B. Pedrini, C. Arrell, C. Erny, A. Dax, H. Lemke, M. Decker, N. Ortiz, C. Milne, G. Smolentsev, L. Maurel, S. L. Johnson, A. Mitsuda, H. Wada, Y. Yokoyama, H. Wadati, U. Staub, Ultrafast electron localization in the EuNi₂(Si_0.21Ge_0.79)₂ correlated metal, Physical Review Research 3, 033211 (2021). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Staub / Project(s): DD5
• X. Liang, A. Matyushov, P. Hayes, V. Schell, C. Dong, H. Chen, Y. He, A. Will-Cole, E. Quandt, P. Martins, J. McCord, M. Medarde, S. Lanceros-Méndez, S. van Dijken, N. X. Sun, J. Sort, Roadmap on Magnetoelectric Materials and Devices, IEEE Transactions on Magnetics 57, 400157 (2021). [Open Access URL]
  Group(s): Medarde / Project(s): DD5
•  Y. M. Klein, M. Kozłowski, A. Linden, P. Lacorre, M. Medarde, D. J. Gawryluk, RENiO_3 Single Crystals (RE = Nd, Sm, Gd, Dy, Y, Ho, Er, Lu) Grown from Molten Salts under 2000 bar of Oxygen Gas Pressure, Crystal Growth & Design 21, 4230–4241 (2021). [Open Access URL]
  1st dataset on CCDC / 2nd dataset on CCDC / 3rd dataset on CCDC / 4th dataset on CCDC / 5th dataset on CCDC.
  Group(s): Medarde / Project(s): DD5
• I. Ardizzone, J. Teyssier, I. Crassee, A. B. Kuzmenko, D. G. Mazzone, D. J. Gawryluk, M. Medarde, D. van der Marel, Raman spectroscopic evidence for multiferroicity in rare earth nickelate single crystals, Physical Review Research 3, 033007 (2021). [Open Access URL]
  Dataset on Yareta.
  Group(s): Medarde / Project(s): DD5
• H. M. Bretscher, P. Andrich, Y. Murakami, D. Golež, B. Remez, P. Telang, A. Singh, L. Harnagea, N. R. Cooper, A. J. Millis, P. Werner, A. K. Sood, A. Rao, Imaging the coherent propagation of collective modes in the excitonic insulator Ta₂NiSe₅ at room temperature, Science Advances 7, eabd6147 (2021). [Open Access URL]
  Dataset on Apollo.
  Group(s): Werner / Project(s): DD5
• J. Souto-Casares, N. A. Spaldin, C. Ederer, Oxygen vacancies in strontium titanate: A DFT+DMFT study, Physical Review Research 3, 023027 (2021). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Ederer, Spaldin / Project(s): DD5
• H. Ueda, M. Porer, J. R. L. Mardegan, S. Parchenko, N. Gurung, F. Fabrizi, M. Ramakrishnan, L. Boie, M. J. Neugebauer, B. Burganov, M. Burian, S. L. Johnson, K. Rossnagel, U. Staub, Correlation between electronic and structural orders in 1T-TiSe₂, Physical Review Research 3, L022003 (2021). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Staub / Project(s): PP7, DD5
• M. Burian, M. Porer, J. R. L. Mardegan, V. Esposito, S. Parchenko, B. Burganov, N. Gurung, M. Ramakrishnan, V. Scagnoli, H. Ueda, S. Francoual, F. Fabrizi, Y. Tanaka, T. Togashi, Y. Kubota, M. Yabashi, K. Rossnagel, S. L. Johnson, U. Staub, Structural involvement in the melting of the charge density wave in 1T-TiSe₂, Physical Review Research 3, 013128 (2021). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Staub / Project(s): PP7, DD5
• C. Ricca, D. Berkowitz, U. Aschauer, Ferroelectricity promoted by cation/anion divacancies in SrMnO₃, Journal of Materials Chemistry C 9, 13321–13330 (2021). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Aschauer / Project(s): DD5
• C. Ricca, L. Grad, M. Hengsberger, J. Osterwalder, U. Aschauer, Importance of surface oxygen vacancies for ultrafast hot carrier relaxation and transport in Cu₂O, Physical Review Research 3, 043219 (2021). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Aschauer / Project(s): DD5
• V. F. Michel, T. Esswein, N. A. Spaldin, Interplay between ferroelectricity and metallicity in BaTiO₃, Journal of Materials Chemistry C 9, 8640–8649 (2021). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Spaldin / Project(s): DD5
• F. Petocchi, V. Christiansson, P. Werner, Fully ab initio electronic structure of Ca₂RuO₄, Physical Review B 104, 195146 (2021). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Werner / Project(s): DD5
• S. Beck, C. Ederer, Tailoring interfacial properties in CaVO₃ thin films and heterostructures with SrTiO₃ and LaAlO₃: a DFT+DMFT study, Physical Review Materials 4, 125002 (2020). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Ederer / Project(s): DD5
• A. Hampel, S. Beck, C. Ederer, Effect of charge self-consistency in DFT+DMFT calculations for complex transition metal oxides, Physical Review Research 2, 033088 (2020). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Ederer / Project(s): DD5
• F. Petocchi, V. Christiansson, F. Nilsson, F. Aryasetiawan, P. Werner, Normal state of Nd_1-x)Sr_xNiO₂ from self-consistent GW+EDMFT, Physical Review X 10, 041047 (2020). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Werner / Project(s): DD5
• C. Ricca, N. Niederhauser, U. Aschauer, Local polarization in oxygen-deficient LaMnO₃ induced by charge localization in the Jahn-Teller distorted structure, Physical Review Research 2, 042040 (2020). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Aschauer / Project(s): DD5
• C. Ricca, I. Timrov, M. Cococcioni, N. Marzari, U. Aschauer, Self-consistent DFT+U+V study of oxygen vacancies in SrTiO₃, Physical Review Research 2, 023313 (2020). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Aschauer, Marzari / Project(s): DD5, DD3
• F. Petocchi, F. Nilsson, F. Aryasetiawan, P. Werner, Screening from eg states and antiferromagnetic correlations in d(1,2,3) perovskites: A GW+EDMFT investigation, Physical Review Research 2, 013191 (2020). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Werner / Project(s): DD5
• M. Schueler, D. Golez, Y. Murakami, N. Bittner, A. Herrmann, H. Strand, P. Werner, M. Eckstein, NESSi: The Non-Equilibrium Systems Simulation package, Computer Physics Communications 257, 107484 (2020). [Open Access URL]
  Group(s): Werner / Project(s): DD5
• M. Schueler, U. De Giovannini, H. Huebener, A. Rubio, M. Sentef, T. Devereaux, P. Werner, How Circular Dichroism in time- and angle-resolved photoemission can be used to spectroscopically detect transient topological states in graphene, Physical Review X 10, 041013 (2020). [Open Access URL]
  Group(s): Werner / Project(s): DD5
• M. Schueler, U. De Giovannini, H. Huebener, A. Rubio, M. Sentef, P. Werner, Local Berry curvature signatures in dichroic angle-resolved photoelectron spectroscopy, Science Advances 6, eaay2730 (2020). [Open Access URL]
  Group(s): Werner / Project(s): DD5
• A. Kim, P. Werner, R. Valenti, Alleviating the Sign Problem in Quantum Monte Carlo Simulations of Spin-Orbit-Coupled Multi-Orbital Hubbard Models, Physical Review B 101, 045108 (2020). [Open Access URL]
  Group(s): Werner / Project(s): DD5
• Y. Murakami, M. Schueler, S. Takayoshi, P. Werner, Ultrafast nonequilibrium evolution of excitonic modes in semiconductors, Physical Review B 101, 035203 (2020). [Open Access URL]
  Group(s): Werner / Project(s): DD5
• K. Sandholzer, Y. Murakami, F. Görg, J. Minguzzi, M. Messer, R. Desbuquois, M. Eckstein, P. Werner, T. Esslinger, Quantum Simulation Meets Nonequilibrium Dynamical Mean-Field Theory: Exploring the Periodically Driven, Strongly Correlated Fermi-Hubbard Model, Physical Review Letters 123, 193602 (2019). [Open Access URL]
  Group(s): Werner / Project(s): DD5
• S. Beck, C. Ederer, Charge transfer in LaVO₃/LaTiO₃ multilayers: Strain-controlled dimensionality of interface metallicity between two Mott insulators, Physical Review Materials 3, 095001 (2019). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Ederer / Project(s): DD5
• F. Petocchi, S. Beck, C. Ederer, P. Werner, Hund excitations and the efficiency of Mott solar cells, Physical Review B 100, 075147 (2019). [Open Access URL]
  Group(s): Ederer, Werner / Project(s): DD5
• J. Souto-Casares, N. A. Spaldin, C. Ederer, DFT+DMFT study of oxygen vacancies in a Mott insulator, Physical Review B 100, 085146 (2019). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Ederer, Spaldin / Project(s): DD5
• H. Shinaoka, Y. Motome, T. Miyake, S. Ishibashi, P. Werner, First-principles studies of spin-orbital physics in pyrochlore oxides, Journal of Physics: Condensed Matter 31, 323001 (2019). [Open Access URL]
  Group(s): Werner / Project(s): DD5
• M. Schüler, J. C. Budich, P. Werner, Quench dynamics and Hall response of interacting Chern insulators, Physical Review B 100, 041101 (2019). [Open Access URL]
  Group(s): Werner / Project(s): DD5
• O. E. Peil, A. Hampel, C. Ederer, A. Georges, Mechanism and control parameters of the coupled structural and metal-insulator transition in nickelates, Physical Review B 99, 245127 (2019). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Ederer, Georges / Project(s): VP1, DD5
• M. Campanini, M. Trassin, C. Ederer, R. Erni, M. D. Rossell, Buried In-Plane Ferroelectric Domains in Fe-Doped Single-Crystalline Aurivillius Thin Films, ACS Applied Electronic Materials 1, 1019–1028 (2019).
  Group(s): Ederer, Rossell / Project(s): DD5, PP7
• C. Ricca, I. Timrov, M. Cococcioni, N. Marzari, U. Aschauer, Self-consistent site-dependent DFT+U study of stoichiometric and defective SrMnO₃, Physical Review B 99, 094102 (2019). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Aschauer, Marzari / Project(s): DD5, DD3
• D. Sutter, M. Kim, C. E. Matt, M. Horio, R. Fittipaldi, A. Vecchione, V. Granata, K. Hauser, Y. Sassa, G. Gatti, M. Grioni, M. Hoesch, T. K. Kim, E. Rienks, N. C. Plumb, M. Shi, T. Neupert, A. Georges, J. Chang, Orbitally selective breakdown of Fermi liquid quasiparticles in Ca_1.8Sr_0.2RuO₄, Physical Review B 99, 121115 (2019). [Open Access URL]
  Group(s): Shi, Georges / Project(s): DD5, VP1
• A. Hampel, P. Liu, C. Franchini, C. Ederer, Energetics of the coupled electronic-structural transition in the rare-earth nickelates, npj Quantum Materials 4, 5 (2019). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Ederer / Project(s): DD5
• D. J. Gawryluk, Y. M. Klein, T. Shang, D. Scheptyakov, L. Keller, N. Casati, P. Lacorre, M. T. Fernández-Díaz, J. Rodríguez-Carvajal, M. Medarde, Distortion mode anomalies in bulk PrNiO₃: Illustrating the potential of symmetry-adapted distortion mode analysis for the study of phase transitions, Physical Review B 100, 205137 (2019). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Medarde / Project(s): DD5
• N. S. Fedorova, Y. W. Windsor, C. Findler, M. Ramakrishnan, A. Bortis, L. Rettig, K. Shimamoto, E. M. Bothschafter, M. Porer, V. Esposito, Y. Hu, A. Alberca, T. Lippert, C. W. Schneider, U. Staub, N. A. Spaldin, Relationship between crystal structure and multiferroic orders in orthorhombic perovskite manganites, Physical Review Materials 2, 104414 (2018). [Open Access URL]
  Group(s): Spaldin, Staub / Project(s): PP7, VP1, DD5
• M. Porer, M. Fechner, E. M. Bothschafter, L. Rettig, M. Savoini, V. Esposito, J. Rittmann, M. Kubli, M. J. Neugebauer, E. Abreu, T. Kubacka, T. Huber, G. Lantz, S. Parchenko, S. Grübel, A. Paarmann, J. Noack, P. Beaud, G. Ingold, U. Aschauer, S. L. Johnson, U. Staub, Ultrafast Relaxation Dynamics of the Antiferrodistortive Phase in Ca Doped SrTiO₃, Physical Review Letters 121, 055701 (2018).
  Group(s): Aschauer, Staub / Project(s): PP7, DD5
• Y. Murakami, P. Werner, Nonequilibrium steady states of electric field driven Mott insulators, Physical Review B 98, 075102 (2018). [Open Access URL]
  Group(s): Werner / Project(s): DD5
• Y. Murakami, M. Eckstein, P. Werner, High-Harmonic Generation in Mott Insulators, Physical Review Letters 121, 057405 (2018). [Open Access URL]
  Group(s): Werner / Project(s): DD5
• M. Schüler, M. Eckstein, P. Werner, Truncating the memory time in nonequilibrium dynamical mean field theory calculations, Physical Review B 97, 245129 (2018). [Open Access URL]
  Group(s): Werner / Project(s): DD5
• P. Werner, H. U. R. Strand, S. Hoshino, Y. Murakami, M. Eckstein, Enhanced pairing susceptibility in a photodoped two-orbital Hubbard model, Physical Review B 97, 165119 (2018). [Open Access URL]
  Group(s): Werner / Project(s): DD5
• M. Schüler, Y. Murakami, P. Werner, Nonthermal switching of charge order: Dynamical slowing down and optimal control, Physical Review B 97, 155136 (2018). [Open Access URL]
  Group(s): Werner / Project(s): DD5
• M. Schüler, Y. Pavlyukh, Spectral properties from Matsubara Green's function approach: Application to molecules, Physical Review B 97, 115164 (2018). [Open Access URL]
  Group(s): Werner / Project(s): DD5
• U. Aschauer, Surface and Defect Chemistry of Oxide Materials, CHIMIA 72, 286–290 (2018). [Open Access URL]
  Group(s): Aschauer / Project(s): DD5
• S. Beck, G. Sclauzero, U. Chopra, C. Ederer, Metal-insulator transition in CaVO₃ thin films: Interplay between epitaxial strain, dimensional confinement, and surface effects, Physical Review B 97, 075107 (2018). [Open Access URL]
  Group(s): Ederer / Project(s): DD5