Daniel Mutter
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View article: Diffusion behavior of Li ions in crystalline and amorphous Li-Zr-O and Li-Nb-O phases
Diffusion behavior of Li ions in crystalline and amorphous Li-Zr-O and Li-Nb-O phases Open
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 crystalline and amorphous phases with the stoichiometries L…
View article: Diffusion behavior of Li ions in crystalline and amorphous Li-Zr-O and Li-Nb-O phases
Diffusion behavior of Li ions in crystalline and amorphous Li-Zr-O and Li-Nb-O phases Open
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 crystalline and amorphous phases with the stoichiometries L…
View article: First-principles study of strain behavior in iron-based fluorides of tungsten bronze type as cathode materials for alkali-ion batteries
First-principles study of strain behavior in iron-based fluorides of tungsten bronze type as cathode materials for alkali-ion batteries Open
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-metal-ion batteries. In this context, crystalline compounds …
View article: First-principles analysis of the interplay between electronic structure and volume change in colquiriite compounds during Li intercalation
First-principles analysis of the interplay between electronic structure and volume change in colquiriite compounds during Li intercalation Open
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 cycles. The quaternary colquiriite-type fluorides Li$_x$CaFeF$\…
View article: Formation Energy Profiles of Oxygen Vacancies at Grain Boundaries in Perovskite‐Type Electroceramics
Formation Energy Profiles of Oxygen Vacancies at Grain Boundaries in Perovskite‐Type Electroceramics Open
Oxygen vacancy formation energies play a major role in the electric field‐assisted abnormal grain growth of technologically relevant polycrystalline perovskite phases. The underlying effect on the atomic scale is assumed to be a redistribu…
View article: Formation energy profiles of oxygen vacancies at grain boundaries in perovskite-type electroceramics
Formation energy profiles of oxygen vacancies at grain boundaries in perovskite-type electroceramics Open
Oxygen vacancy formation energies play a major role in the electric field assisted abnormal grain growth of technologically relevant polycrystalline perovskite phases. The underlying effect on the atomic scale is assumed to be a redistribu…
View article: Accelerated multiscale and multiphysics modelling tools for battery cell manufacturing improvement
Accelerated multiscale and multiphysics modelling tools for battery cell manufacturing improvement Open
The recent launch of battery factories in Europe, motivates intense efforts to achieve cost-effective, scalable and sustainable battery manufacturing processes. Within DEFACTO project, multiscale multiphysics modelling tools are developed …
View article: Electrostatic treatment of charged interfaces in classical atomistic simulations
Electrostatic treatment of charged interfaces in classical atomistic simulations Open
Artificial electrostatic potentials can be present in supercells constructed for atomistic simulations of surfaces and interfaces in ionic crystals. Treating the ions as point charges, we systematically derive an electrostatic formalism fo…
View article: Defects and Phase Formation in Non-Stoichiometric LaFeO<sub>3</sub>: a Combined Theoretical and Experimental Study
Defects and Phase Formation in Non-Stoichiometric LaFeO<sub>3</sub>: a Combined Theoretical and Experimental Study Open
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 increasingly popular as it offers the possibility to influence the …
View article: Electrostatic treatment of charged interfaces in atomistic calculations
Electrostatic treatment of charged interfaces in atomistic calculations Open
We derive analytic solutions for the electrostatic potential in supercells of atomistic structures containing alternatingly charged lattice planes. The formalism can be applied to both, neutral and charged systems, such as supercells set u…
View article: Determination of Formation Energies and Phase Diagrams of Transition Metal Oxides with DFT+U
Determination of Formation Energies and Phase Diagrams of Transition Metal Oxides with DFT+U Open
Knowledge about the formation energies of compounds is essential to derive phase diagrams of multicomponent phases with respect to elemental reservoirs. The determination of formation energies using common (semi-)local exchange-correlation…
View article: Determination of Formation Energies and Phase Diagrams of Transition Metal Oxides with DFT+U
Determination of Formation Energies and Phase Diagrams of Transition Metal Oxides with DFT+U Open
Knowledge about the formation energies of compounds is essential to derive phase diagrams of multi-component phases with respect to elemental reservoirs. The determination of formation energies using common (semi-)local exchange-correlatio…
View article: Defects in Na-, K-, and Cd-Doped CuInSe$_2$ : Canonical Thermodynamics Based on Ab Initio Calculations
Defects in Na-, K-, and Cd-Doped CuInSe$_2$ : Canonical Thermodynamics Based on Ab Initio Calculations Open
In this work. we extend a canonical-thermodynamic method for computing intrinsic point defect concentrations as a function of chemical stoichiometry and temperature to include extrinsic defect contributions, while applying this method to s…
View article: Ab Initio Study of Carbon Impurities in Cu$_2$ ZnSnS$_4$
Ab Initio Study of Carbon Impurities in Cu$_2$ ZnSnS$_4$ Open
Cu 2 ZnSnS 4 (CZTS) is a highly promising absorber material for efficient and low-cost solar cells. In a cost-effective method of production of high-quality CZTS, nanocrystals of precursor compounds, solved in an amine solution, are deposi…
View article: Computational Analysis of Li Diffusion in NZP-Type Materials by Atomistic Simulation and Compositional Screening
Computational Analysis of Li Diffusion in NZP-Type Materials by Atomistic Simulation and Compositional Screening Open
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View article: Calculation of Defect Concentrations and Phase Stability in Cu$_2$ ZnSnS$_4$ and Cu$_2$ ZnSnSe$_4$ From Stoichiometry
Calculation of Defect Concentrations and Phase Stability in Cu$_2$ ZnSnS$_4$ and Cu$_2$ ZnSnSe$_4$ From Stoichiometry Open
The application of the quarternary compounds Cu$_2$ ZnSnS$_4$(CZTS) and Cu$_2$ ZnSnSe$_4$(CZTSe) as efficient solar cell absorber materials is dependent on the complex behavior of the large variety of intrinsic lattice defects. In this pap…