575 citations · 827 across the 16 of their papers we have counts for
7 papers · 1 filter
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{…
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…
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…
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…