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Interfacial doping in LaVO/SrVO multilayers from DFT+DMFT
Sophie Beck, Claude Ederer
We investigate the effect of spatial doping of the Mott insulator LaVO by inserting a few layers of the correlated metal SrVO in multilayer geometries. Using density functi…
A new avenue in the search for CP violation: Moessbauer spectroscopy of 227-Ac
M. Scheck, R. Chapman, J. Dobaczewski +5
This work proposes a new avenue in the search for CP-violating odd-electric and even-magnetic nuclear moments. A promising candidate to find such moments in the ground state is the…
Influence of germanium substitution on the structural and electronic stability of the competing vanadium dioxide phases
Peter Mlkvik, Claude Ederer, Nicola A. Spaldin
We present a density-functional theory (DFT) study of the structural, electronic, and chemical bonding behaviour in germanium (Ge)-doped vanadium dioxide (VO). Our motivation i…
Training biases in machine learning for the analytic continuation of quantum many-body Green's functions
Rong Zhang, Maximilian E. Merkel, Sophie Beck +1
We address the problem of analytic continuation of imaginary-frequency Green's functions, which is crucial in many-body physics, using machine learning based on a multi-level resid…
Evidence for Jahn-Teller-driven metal-insulator transition in strained SrCrO3 from first principles calculations
Alberto Carta, Claude Ederer
Using density-functional theory (DFT) and its extension to DFT+, we propose a possible scenario for a strain-induced metal-insulator transition which has been reported recently…
Impact of chemical disorder on magnetic exchange interactions in L1-FeNi (tetrataenite)
Ankit Izardar, Claude Ederer
We investigate the effect of chemical disorder on the magnetic exchange couplings and the Curie temperature () in L1-ordered FeNi using first-principles-based cal…