DD5

Published datasets resulting from Design and Discovery project DD5 "Correlated Transition Metal Oxides and Heterostructures".

10.24435/materialscloud:ae-cq — Combined theoretical and experimental study of the Moiré dislocation network at the SrTiO₃-(La,Sr)(Al,Ta)O₃ interface, by C. Ricca, E. Skoropata, M. D. Rossell, R. Erni, U. Staub, U. Aschauer
Related MARVEL publication:
- C. Ricca, E. Skoropata, M. D. Rossell, R. Erni, U. Staub, U. Aschauer, Combined Theoretical and Experimental Study of the Moire Dislocation Network at the SrTiO₃-(La,Sr)(Al,Ta)O₃ Interface, ACS Applied Materials & Interfaces 15, 53678–53687 (2023). [Open Access URL]
  Group(s): Aschauer, Staub / Project(s): DD5

10.26037/yareta:bnjdzugkenhjbcbe4sx4pechle — Competition between carrier injection and structural distortions in electron-doped perovskite nickelate thin films, by M. Hadjimichael, B. Mundet, C. Dominguez Ordonez, A. Waelchli, S. McKeown Walker, D. Alexander, J.-M. Triscone, and M. Gibert
Related MARVEL publication:
- M. Hadjimichael, B. Mundet, C. Dominguez, A. Waelchli, G. De Luca, J. Spring, S. Jöhr, S. M. Walker, C. Piamonteze, D. T. L. Alexander, J. Triscone, M. Gibert, Competition between Carrier Injection and Structural Distortions in Electron-Doped Perovskite Nickelate Thin Films, Advanced Electronic Materials 9, 2201182 (2023). [Open Access URL]
  Group(s): Gibert / Project(s): DD5

10.24435/materialscloud:v6-nk — Mott versus hybridization gap in the low-temperature phase of 1T-TaS₂, by F. Petocchi, C. W. Nicholson, B. Salzmann, D. Pasquier, O. Yazyev, C. Monney, P. Werner
Related MARVEL publication:
- 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-TaS₂, Physical Review Letters 129, 016402 (2022). [Open Access URL]
  Group(s): Werner, Yazyev / Project(s): ASM, DD5, DD6
10.24435/materialscloud:2h-ca — Photochemical anisotropy and direction-dependent optical absorption properties in semiconductors, by C. Ricca, U. Aschauer
Related MARVEL publication:
- C. Ricca, U. Aschauer, Photochemical anisotropy and direction-dependent optical absorption in semiconductors, The Journal of Chemical Physics 156, 154703 (2022). [Open Access URL]
  Group(s): Aschauer / Project(s): DD5
10.24435/materialscloud:qf-c9 — Influence of the triangular Mn-O breathing mode on magnetic ordering in multiferroic hexagonal manganites, by T. N. Tosic, Q. N. Meier, N. A. Spaldin
Related MARVEL publication:
- 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]
  Group(s): Spaldin / Project(s): DD5
10.24435/materialscloud:mt-xv — Conical spin order with chiral quadrupole helix in CsCuCl₃, by H. Ueda, E. Skoropata, M. Burian, V. Ukleev, G. S. Perren, L. Leroy, J. Zaccaro, U. Staub
Related MARVEL publication:
- 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 CsCuCl₃, Physical Review B 105, 144408 (2022). [Open Access URL]
  Group(s): Staub / Project(s): DD5
10.16907/4a134d5f-29be-45c8-8c3c-b86065c34703 — Ferrimagnetism in CaFe2O4 , by H. Ueda
Related MARVEL publication:
- H. Ueda, E. Skoropata, C. Piamonteze, N. O. Hernandez, M. Burian, Y. Tanaka, C. Klauser, S. Damerio, B. Noheda, U. Staub, Unusual ferrimagnetism in CaFe₂O₄, Physical Review Materials 6, 124405 (2022). [Open Access URL]
  Group(s): Staub / Project(s): DD5
10.5281/zenodo.6577293 — materialstheory/ml-analytic-continuation, by R. Zhang, M. E. Merkel
Related MARVEL publication:
- 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]
  Group(s): Ederer / Project(s): DD5

10.24435/materialscloud:k4-j5 — Fully ab-initio electronic structure of Ca₂RuO₄, by F. Petocchi, V. Christiansson, P. Werner
Related MARVEL publication:
- F. Petocchi, V. Christiansson, P. Werner, Fully ab initio electronic structure of Ca₂RuO₄, Physical Review B 104, 195146 (2021). [Open Access URL]
  Group(s): Werner / Project(s): DD5
10.24435/materialscloud:jf-zq — Oxygen vacancies in strontium titanate: a DFT+DMFT study, by J. Souto-Casares, N. A. Spaldin, C. Ederer
Related MARVEL publication:
- 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]
  Group(s): Ederer, Spaldin / Project(s): DD5
10.24435/materialscloud:3s-b5 — Charge disproportionation and Hund's insulating behavior in a five-orbital Hubbard model applicable to d⁴ perovskites, by M. E. Merkel, C. Ederer
Related MARVEL publication:
- 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]
  Group(s): Ederer / Project(s): DD5
10.24435/materialscloud:5f-y0 — Ultrafast electron localization in the EuNi₂(Si_0.21Ge_0.79)₂ correlated metal, by J. Mardegan, S. Zerdane, G. Mancini, V. Esposito, J. 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. Johnson, A. Mitsuda, H. Wada, Y. Yokoyama, H. Wadati, U. Staub
Related MARVEL publication:
- 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]
  Group(s): Staub / Project(s): DD5
10.24435/materialscloud:d0-fb — Interplay between polarization, strain and defect-pairs in Fe-doped SrMnO_3-δ, by C. Ricca, U. Aschauer
Related MARVEL publication:
- 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]
  Group(s): Aschauer / Project(s): DD5
10.24435/materialscloud:g7-e7 — Ferroelectricity promoted by cation/anion divacancies in SrMnO₃, by C. Ricca, D. Berkowitz, U. Aschauer
Related MARVEL publication:
- 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]
  Group(s): Aschauer / Project(s): DD5
10.24435/materialscloud:f4-94 — Interplay between ferroelectricity and metallicity in BaTiO₃, by V. F. Michel, T. Esswein, N. A. Spaldin
Related MARVEL publication:
- 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]
  Group(s): Spaldin / Project(s): DD5
10.24435/materialscloud:60-01 — Correlation between electronic and structural orders in 1T-TiSe₂, by H. Ueda, M. Porer, J. Mardegan, S. Parchenko, N. Gurung, F. Fabrizi, M. Ramakrishnan, L. Boie, M. Neugebauer, B. Burganov, M. Burian, S. Johnson, K. Rossnagel, U. Staub
Related MARVEL publication:
- 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]
  Group(s): Staub / Project(s): PP7, DD5
10.24435/materialscloud:rr-2n — Importance of surface oxygen vacancies for ultrafast hot carrier relaxation and transport in Cu₂O, by C. Ricca, U. Aschauer, L. Grad, M. Hengsberger, J. Osterwalder
Related MARVEL publication:
- 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]
  Group(s): Aschauer / Project(s): DD5
10.24435/materialscloud:b3-e5 — Structural involvement in the melting of the charge density wave in 1T-TiSe₂, by M. Burian, M. Porer, J. R. Mardegan, V. Esposito, S. Parchenko, B. Bulat, N. Gurung, M. Ramakrishnan, V. Scagnoli, H. Ueda, S. Francoual, F. Fabrizi, Y. Tanaka, T. Togashi, K. Rossnagel, S. L. Johnson, U. Staub
Related MARVEL publication:
- 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]
  Group(s): Staub / Project(s): PP7, DD5
10.24435/materialscloud:wz-fw — Screening from eg states and antiferromagnetic correlations in d(1,2,3) perovskites: A GW+EDMFT investigation, by F. Petocchi, F. Nilsson, F. Aryasetiawan, P. Werner
Related MARVEL publication:
- 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]
  Group(s): Werner / Project(s): DD5
10.24435/materialscloud:h0-kn — Normal State of Nd_(1-x)Sr_xNiO₂ from Self-Consistent GW+EDMFT, by F. Petocchi, V. Christiansson, F. Nilsson, F. Aryasetiawan, P. Werner
Related MARVEL publication:
- F. Petocchi, V. Christiansson, F. Nilsson, F. Aryasetiawan, P. Werner, Normal state of Nd_1-xSr_xNiO₂ from self-consistent GW+EDMFT, Physical Review X 10, 041047 (2020). [Open Access URL]
  Group(s): Werner / Project(s): DD5
10.25505/fiz.icsd.cc27r1jl — CSD 2077729: Experimental Crystal Structure Determination, by Y. M. Klein, M. Kozowski, A. Linden, P. Lacorre, M. Medarde, D. J. Gawryluk
Related MARVEL publication:
- Y. M. Klein, M. Kozłowski, A. Linden, P. Lacorre, M. Medarde, D. J. Gawryluk, RENiO₃ 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]
  Group(s): Medarde / Project(s): DD5
10.25505/fiz.icsd.cc27r1hk — CSD 2077728: Experimental Crystal Structure Determination, by Y. M. Klein, M. Kozowski, A. Linden, P. Lacorre, M. Medarde, D. J. Gawryluk
Related MARVEL publication:
- 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]
  Group(s): Medarde / Project(s): DD5
10.25505/fiz.icsd.cc27qyqn — CSD 2077642: Experimental Crystal Structure Determination, by Y. M. Klein, M. Kozowski, A. Linden, P. Lacorre, M. Medarde, D. J. Gawryluk
Related MARVEL publication:
- 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]
  Group(s): Medarde / Project(s): DD5
10.25505/fiz.icsd.cc27qypm — CSD 2077641: Experimental Crystal Structure Determination, by Y. M. Klein, M. Kozowski, A. Linden, P. Lacorre, M. Medarde, D. J. Gawryluk
Related MARVEL publication:
- 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]
  Group(s): Medarde / Project(s): DD5
10.25505/fiz.icsd.cc27qynl — CSD 2077640: Experimental Crystal Structure Determination, by Y. M. Klein, M. Kozowski, A. Linden, P. Lacorre, M. Medarde, D. J. Gawryluk
Related MARVEL publication:
- 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]
  Group(s): Medarde / Project(s): DD5
10.17863/cam.64033 — Research data supporting ”Imaging the coherent propagation of collective modes in the excitonic insulator Ta₂NiSe₅ at room temperature”, by H. Bretscher, P. Andrich, Y. Murakami, D. Golez, B. Remez, P. Telang, A. Singh, L. Harnagea, N. Cooper, A. J. Millis, P. Werner, A. Sood, A. Rao
Related MARVEL publication:
- 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]
  Group(s): Werner / Project(s): DD5
10.26037/yareta:5g6gnblfnbfc7fndlp4ijntxdy — Experimental Raman spectra of RNiO₃ (R=Y, er, Ho, Dy, Sm, Nd) at different temperatures, by I. Ardizzone, J. Teyssier, I. Crassee, A. Kuzmenko, D. Mazzone, D. Gawryluk, M. Medarde, D. van der Marel, J. Extermann
Related MARVEL publication:
- 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]
  Group(s): Medarde / Project(s): DD5
10.24435/materialscloud:kf-h1 — Tailoring interfacial properties in CaVO₃ thin films and heterostructures with SrTiO₃ and LaAlO₃: A DFT+DMFT study, by S. Beck, C. Ederer
Related MARVEL publication:
- 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]
  Group(s): Ederer / Project(s): DD5
10.24435/materialscloud:m9-9d — Local polarization in oxygen-deficient LaMnO₃ induced by charge localization in the Jahn-Teller distorted structure, by C. Ricca, N. Niederhauser, U. Aschauer
Related MARVEL publication:
- 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]
  Group(s): Aschauer / Project(s): DD5
10.24435/materialscloud:gr-tj — Effect of charge self-consistency in DFT+DMFT calculations for complex transition metal oxides, by A. Hampel, S. Beck, C. Ederer
Related MARVEL publication:
- 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]
  Group(s): Ederer / Project(s): DD5
10.24435/materialscloud:sf-4r — Self-consistent DFT+U+V study of oxygen vacancies in SrTiO₃, by C. Ricca, I. Timrov, M. Cococcioni, N. Marzari, U. Aschauer
Related MARVEL publication:
- 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]
  Group(s): Aschauer, Marzari / Project(s): DD5, DD3
10.24435/materialscloud:2019.0084/v2 — Distortion mode anomalies in bulk PrNiO₃: Illustrating the potential of symmetry-adapted distortion mode analysis for the study of phase transitions, by D. J. Gawryluk, Y. M. Klein, T. Shang, D. Sheptyakov, L. Keller, N. Casati, P. Lacorre, M. T. Fernandez-Diaz, J. Rodriguez-Carvajal, M. Medarde
Related MARVEL publication:
- 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]
  Group(s): Medarde / Project(s): DD5
10.24435/materialscloud:2019.0066/v1 — DFT+DMFT study of oxygen vacancies in a Mott insulator, by J. Souto-Casares, N. A. Spaldin, C. Ederer
Related MARVEL publication:
- 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]
  Group(s): Ederer, Spaldin / Project(s): DD5
10.24435/materialscloud:2019.0061/v1 — Mechanism and control parameters of the coupled structural and metal-insulator transition in nickelates, by O. E. Peil, A. Hampel, C. Ederer, A. Georges
Related MARVEL publication:
- 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]
  Group(s): Ederer, Georges / Project(s): VP1, DD5
10.24435/materialscloud:2019.0059/v1 — Charge transfer in LaVO₃/LaTiO₃ multilayers: Strain-controlled dimensionality of interface metallicity between two Mott insulators, by S. Beck, C. Ederer
Related MARVEL publication:
- 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]
  Group(s): Ederer / Project(s): DD5
10.24435/materialscloud:2019.0054/v1 — Self-consistent site-dependent DFT+U study of stoichiometric and defective SrMnO₃, by U. Aschauer, C. Ricca, I. Timrov, M. Cococcioni, N. Marzari
Related MARVEL publication:
- 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]
  Group(s): Aschauer, Marzari / Project(s): DD5, DD3
10.24435/materialscloud:2019.0009/v1 — Energetics of the coupled electronic–structural transition in the rare-earth nickelates, by A. Hampel, C. Ederer, P. Liu, C. Franchini
Related MARVEL publication:
- 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]
  Group(s): Ederer / Project(s): DD5