575 citations · 827 across the 16 of their papers we have counts for
16 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…
Electronic structure of PrCaMnO
Mohsen Sotoudeh, Sangeeta Rajpurohit, Peter Blöchl +7
The electronic structure of PrCaMnO has been investigated using a combination of first-principles calculations, X-ray photoelectron spectroscopy (XPS), X-ray absorp…
Relaxation of photoexcitations in polaron-induced magnetic microstructures
Thomas Köhler, Sangeeta Rajpurohit, Ole Schumann +7
We investigate the evolution of a photoexcitation in correlated materials over a wide range of time scales. The system studied is a one-dimensional model of a manganite with correl…
Beam matching: a method to study phonon transport through interfaces and multilayer structures
Debanjan Basu, Peter Blöchl
Structuring materials is one mechanism to influence the thermal conductivity and thus thermoelectric efficiency. In order to investigate the scattering of phonons in multilayer str…
Reduced density-matrix functionals applied to the Hubbard dimer
Ebad Kamil, Robert Schade, Thomas Pruschke +1
Common density-matrix functionals, the Müller and the power functional, have been benchmarked for the half-filled Hubbard dimer, which allows to model the bond dissociation problem…
Electronic structure and spin polarization of FeMn(Co,Ni)S alloys from first principles
Abdesalem Houari, Peter E. Blöchl
Alloying effects by T=Mn,Co,Ni-substitution on FeS have been investigated using density-functional calculations. The ferromagnetic alloys FeTS have been investi…
Theory and Practice of Density-Functional Theory
Peter E. Blöchl
A introduction into density-functional theory and electronic structure methods is given, that aims at providing an intuitive understanding of the underlying concepts for the novice…
Structural and Electronic Properties of the Interface between the High-k oxide LaAlO3 and Si(001)
Clemens J. Foerst, Karlheinz Schwarz, Peter E. Bloechl
The structural and electronic properties of the LaAlO3/Si(001) interface are determined using state-of-the-art electronic structure calculations. The atomic structure differs from…
Electronic structure methods: Augmented Waves, Pseudopotentials and the Projector Augmented Wave Method
Peter E. Blöchl, Johannes Kaestner, Clemens J. Foerst
The main goal of electronic structure methods is to solve the Schroedinger equation for the electrons in a molecule or solid, to evaluate the resulting total energies, forces, resp…
Second generation wave-function thermostat for ab-initio molecular dynamics
Peter E. Bloechl
A rigorous two-thermostat formulation for ab-initio molecular dynamics using the fictitious Lagrangian approach is presented. It integrates the concepts of mass renormalization and…
Implementation of the Projector Augmented Wave LDA+U Method: Application to the Electronic Structure of NiO
O. Bengone, M. Alouani, P. Bloechl +1
The so-called local density approximation plus the multi-orbital mean-field Hubbard model (LDA+U) has been implemented within the all-electron projector augmented-wave method (PAW)…