Projects
Hessian scientists of various disciplines are using High Performance Computers for their research.
Projects
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Projekte
Displaying 1 - 23 of 23
Calculating temperature dependent properties of 2D magnets
Predicting the temperature dependent properties of magnetic materials is still challenging, which cannot be dealt with ...
Engineering SciencesMaterials Science
High Throughput Screening and Tuning of Magnetic Two Dimensional Materials
The demand of minimization and feasibility of integration makes two-dimensional (2D) materials remarkable in promising ...
High Throughput Screening for Spin-Polarized Current in Noncollinear Materials
Like perovskite materials, antiperovskites (APVs) display many intriguing physical properties. Particularly, the ...
Natural SciencesTheoretical Condensed Matter Physics
High throughput screening of topological properties in ferromagnets
In this work, we performed first-principles calculations to evaluate the anomalous Hall conductivity as well as the ...
Natural SciencesTheoretical Condensed Matter Physics
Intermediate bands in indium thiospinels
In Cu(In,Ga)(S,Se)2 (CIGS) thin-film solar cells, Ga gradient forms readily during the CIGS growth resulting to a high ...
Engineering SciencesMaterials Science
Modelling of Na-ion conductors
NASICON, short for Na+ Superionic Conductor, is a group of materials with the composition Na1+xZr2SixP3-xO12 with 0 < x ...
Engineering SciencesMaterials Science
Multi-scale modeling of additive manufactured magnetic materials
In need for alternatives to conventional cooling devices, the magnetocaloric effect (MCE) is one of the most promising ...
Engineering SciencesMaterials Science
Ground- and excited-state properties of substrate-supported nanowires calculated from first principles
Ideal one-dimensional electronic systems are characterized by unusual and fascinating physical phenomena, including ...
Natural SciencesTheoretical Condensed Matter Physics
Investigation of the cell size effect of CeO2 on the calculated Raman spectra of VOx/CeO2 catalysts
Ceria (CeO2) is an important support material for transition metal based oxides like vanadia (VOx). These VOx/CeO2 ...
Investigation of vacancy diffusion in crystalline LIPON compounds by means of density functional theory
Due to an ever-increasing energy demand worldwide, new and efficient energy storage systems are needed more and more ...
Natural SciencesPhysical and Theoretical Chemistry
Metal/organic interfaces studied with Density Functional Theory
Metal/organic interfaces are found in several technologies that are key to developing modern electronic devices ...
Natural SciencesChemical Solid State and Surface Research
Ab-initio calculation of fundamental properties of strained heterostructures
Many opto-electronic devices, such as laser diodes, solar cells or semiconductor sensors, comprise of semiconductor ...
DFT based modeling of the optical properties of dilute bismides
For the modern communication and information technology semiconductors with improved optoelectronic properties are ...
Effect of Strain on Transport Properties in Solid Electrolytes
Solid electrolytes (SE) in all-solid-state batteries due to their high safety and flexibility in design have attracted ...
Natural SciencesChemical Solid State and Surface Research
High-Throughput Computational Screening Research on Mn-based Heusler Alloys
Comparing to traditional electronics, spintronics makes use of both charge and spin freedoms of electrons, which is ...
Natural SciencesTheoretical Condensed Matter Physics
High Throughput Optimization of Permanent Magnetic Materials
Permanent magnets are an important component in a wide range of everyday devices. Present high performance magnets like ...
Natural SciencesTheoretical Condensed Matter Physics
High Throughput Screening of Magnetic Antiperovskites
Analogous to perovskites, the antiperovskites (APVs) are also one of the most commonly explored materials in recent ...
Natural SciencesTheoretical Condensed Matter Physics
Interface Phenomena in Battery Materials and Exchange Spring Magnets
The project focused on interface phenomena in battery materials and exchange spring magnets but also studied the ...
Engineering SciencesMaterials EngineeringMaterials Science
Ion Conduction and Defect Formation in Sodium Bismuth Titanate Studied by Density Functional Theory Calculations
Atomistic calculations enable us to observe processes on the micro scale, where common continuum mechanics are not valid ...
Engineering SciencesMaterials Science
Multiscale Simulations Toward Predicting Temperature Dependent Properties of Magnetic Materials
Magnetic materials have been widely used in the modern society due to their intriguing functional properties. For ...
Engineering SciencesMaterials Science
Redox chemistry of ternary graphite intercalation compounds
Sodium-ion batteries (SIBs) are considered as alternatives to lithium-ion batteries (LIBs), showing a potential in ...
Natural SciencesPhysical and Theoretical Chemistry
First-principles calculations on stability of absorber-buffer interface in CIGS-based thin filmsolar cells
In2S3 as alternative for CdS buffer layer in Cu(In, Ga) (S, Se)2 (CIGS)-base thin film solar cells has gained a lot of ...
Natural SciencesMolecular ChemistryEngineering SciencesMaterials Science
MnAs nanocluster
Das Hauptaugenmerk unseres Forschungsprojektes ist die Simulation des Wachstums von Gold Atomen (Au) auf eine ...
Natural SciencesChemical Solid State and Surface ResearchOptics, Quantum Optics and Physics of Atoms, Molecules and Plasmas
