4 citations · 4 across the 3 of their papers we have counts for
8 papers
Non-magnetic insulating phase induced by Jahn-Teller effect in RNiO
Sangeeta Rajpurohit, Liang Z. Tan, Tadashi Ogitsu +1
We propose a three-dimensional multi-orbital tight-binding model for rare-earth nickelates RNiO that treats charge, spin, orbital, and lattice degrees of freedom on equal footi…
Elementary Steps of Energy Conversion in Strongly Correlated Systems: Beyond Single Quasiparticles and Rigid Bands
V. Moshnyaga, Ch. Jooss, P. E. Blöchl +12
Energy conversion in materials can be considered as a sequence of elementary steps initiated by a primary excitation. While these steps are quite well understood in classical semic…
Hydrogen related defects in titanium dioxide at the interface to palladium
Mohsen Sotoudeh, Marian David Bongers-Loth, Vladimir Roddatis +5
A metal oxide support and a catalytically active metal are the two main ingredients for complex catalysts used in heterogeneous catalysis. The gas environment can change the cataly…
Predicting Oxidation and Spin States by High-Dimensional Neural Networks: Applications to Lithium Manganese Oxide Spinels
Marco Eckhoff, Knut Nikolas Lausch, Peter E. Blöchl +1
Lithium ion batteries often contain transition metal oxides like LiMnO (). Depending on the Li content different ratios of Mn to Mn$^\text{…
Evolution of the magnetic and polaronic order of following an ultrashort light pulse
Sangeeta Rajpurohit, Christian Jooss, Peter E. Blöchl
The dynamics of electrons, spins and phonons induced by optical femtosecond pulses has been simulated for the polaronic crystal . The model used for the…
Adaptive cluster approximation for reduced density-matrix functional theory
Robert Schade, Peter E. Blöchl
A method, called the adaptive cluster approximation (ACA), for single-impurity Anderson models is proposed. It is based on reduced density-matrix functional theory, where the one-p…