61 citations · 261 across the 14 of their papers we have counts for
14 papers
Influence of ligand field and correlation on the electronic structure of NiO and CoO from DFT+DMFT calculations
Daniel Mutter, Frank Lechermann, Daniel F. Urban +1
The intriguing physics and rich application potential of strongly correlated first-row transition metal oxide compounds result from the complex interplay of several factors that in…
High-Throughput-Screening Workflow for Predicting Volume Changes by Ion Intercalation in Battery Materials
Aljoscha Felix Baumann, Daniel Mutter, Daniel F. Urban +1
Mechanical stresses and strains developing locally within the microstructure of active ion-battery-electrode materials during charge-discharge cycles can compromise their long-term…
Diffusion behavior of Li ions in crystalline and amorphous Li-Zr-O and Li-Nb-O phases
Daniel Mutter, Diego A. Pantano, Christian Elsässer +1
Li containing transition metal oxides are known as good ionic conductors. Performing classical molecular dynamics simulations, the diffusion behavior of Li ions is investigated in…
First-principles study of strain behavior in iron-based fluorides of tungsten bronze type as cathode materials for alkali-ion batteries
A. F. Baumann, D. Mutter, D. F. Urban +1
Mechanical stresses and strains in the microstructure of cathode materials evolving during charge/discharge cycles can reduce the long-term stability of intercalation-type alkali-m…
First-principles analysis of the interplay between electronic structure and volume change in colquiriite compounds during Li intercalation
A. F. Baumann, D. Mutter, D. F. Urban +1
A main source of capacity fading in lithium-ion batteries is the degradation of the active cathode materials caused by the series of volume changes during charge and discharge cycl…
Formation energy profiles of oxygen vacancies at grain boundaries in perovskite-type electroceramics
Daniel Mutter, Cong Tao, Daniel F. Urban +1
Oxygen vacancy formation energies play a major role in the electric field assisted abnormal grain growth of technologically relevant polycrystalline perovskite phases. The underlyi…
Electrostatic treatment of charged interfaces in classical atomistic simulations
Cong Tao, Daniel Mutter, Daniel F. Urban +1
Artificial electrostatic potentials can be present in supercells constructed for atomistic simulations of surfaces and interfaces in ionic crystals. Treating the ions as point char…
Defects and Phase Formation in Non-Stoichiometric LaFeO: a Combined Theoretical and Experimental Study
Daniel Mutter, Roland Schierholz, Daniel F. Urban +5
The defect chemistry of perovskite compounds is directly related to the stoichiometry and to the valence states of the transition-metal ions. Defect engineering has become increasi…
Atomistic calculations of charged point defects at grain boundaries in SrTiO
Cong Tao, Daniel Mutter, Daniel F. Urban +1
Oxygen vacancies have been identified to play an important role in accelerating grain growth in polycrystalline perovskite-oxide ceramics. In order to advance the fundamental under…
Atomistic analysis of Li migration in (LATP) solid electrolytes
Daniel Pfalzgraf, Daniel Mutter, Daniel F. Urban
We examine the ionic migration of Li in LATP [] solid electrolytes from an atomistic viewpoint by means of de…
Computational Analysis of Composition-Structure-Property-Relationships in NZP-type Materials for Li-Ion Batteries
Daniel Mutter, Daniel F. Urban, Christian Elsässer
Compounds crystallizing in the structure of NaZr(PO) (NZP) are considered as promising materials for solid state electrolytes in Li-ion batteries. Using density functio…
Simulation of the shape memory effect in a NiTi nano model system
Daniel Mutter, Peter Nielaba
The shape memory behavior of a NiTi nanoparticle is analyzed by molecular dynamics simulations. After a detailed description of the equilibrium structures of the used model potenti…
Simulation of the thermally induced austenitic phase transition in NiTi nanoparticles
Daniel Mutter, Peter Nielaba
The reverse martensitic ("austenitic") transformation upon heating of equiatomic nickel-titanium nanoparticles with diameters between 4 and 17 nm is analyzed by means of molecular-…
Simulation of structural phase transitions in NiTi
Daniel Mutter, Peter Nielaba
By means of molecular-dynamics simulations, temperature driven diffusionless structural phase transitions in equi- and nearly equiatomic ordered nickel-titanium alloys were investi…