D&D5 - Correlated Oxides

Transition metal oxides are of fundamental interest because of their emerging properties -- exotic magnetism and superconductivity, divergent susceptibilities, metal-insulator transitions, etc. -- which are caused by the strong correlations between the electrons. Recent developments in experimental thin-film growth techniques offer the possibility to create oxide heterostructures, allowing materials with different chemistries to be combined to optimize existing behaviors and engineer entirely new functionalities. The primary objective of project D&D5 — Correlated Transition Metal Oxides and Heterostructures — is to design correlated oxides and heterostructures with novel functionalities that can enable disruptive technologies for electronics and energy applications. We develop the methodologies required for predicting the properties of correlated oxides, incorporate them into publicly available codes, and apply them to materials design, focusing in particular on the interplay between chemistry, dimensionality and defect chemistry, all of which are key to a complete description of oxide heterostructure physics and function.

The project is led by Nicola Spaldin.

Group Leaders

Nicola Spaldin

Nicola Spaldin

Project leader

ETHZ, Zürich

Ulrich Aschauer

Ulrich Aschauer

Group leader

UniBE, Bern

Claude Ederer

Claude Ederer

Group leader

ETHZ, Zürich

Philipp Werner

Philipp Werner

Group leader

UniFR, Fribourg

Marisa Medarde

Marisa Medarde

Group leader

PSI, Villigen PSI

Marta Gibert

Marta Gibert

Group leader

UZH, Zurich

Urs Staub

Urs Staub

Group leader

PSI, Villigen PSI

View people involved

Related publications (until January 2021)

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-xSr_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