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Displaying 1 - 18 of 18
A Gaussian Approximation Potential for Silica
For the understanding of materials it is often necessary to analyse them on the atomic scale. Molecular dynamics is a ...
IngenieurwissenschaftenMaterialwissenschaft
Ab Initio Calculations on the Intrinsic Spin Hall Effect
The field of spintronics recently gained much interest because it promises faster, smaller and less energy consuming ...
NaturwissenschaftenPhysik der kondensierten Materie
Ab-Initio Molecular Dynamics Simulations of Ultrafast Excited Graphite and Amorphous Carbon
Femtosecond laser pulses excite the electrons of matter to a high temperature whereas the ions remain mainly unaffected ...
NaturwissenschaftenPhysik der kondensierten Materie
An Atomic Scale Perspective of Deformation Mechanims of Metallic Glasses
Holding unique characteristics, such as a high strength and large elastic limit, metallic glasses are advanced materials ...
IngenieurwissenschaftenMaterialwissenschaft
Color Center Formation Induced by Femtosecond Lasers
The interactions of ultrashort-light pulses with solids and nanostructures is a continuously growing area due to the ...
NaturwissenschaftenPhysik der kondensierten Materie
Cooperative kinetics of defects and domain structures in ferroelectrics
Thin films of lead zirconate-titanate (PZT) belong to the most widely used ferroelectric materials. They possess large ...
IngenieurwissenschaftenMaterialwissenschaft
Defect Properties of Lead-Free Antiferroelectrics for Energy Storage Applications
Dielectric capacitors are considered to be promising candidates for energy storage applications in high power ...
IngenieurwissenschaftenMaterialwissenschaft
First-Principles Calculations on Grain Boundaries in Nanocrystalline Graphene
The modification of intrinsic properties of graphene via defects, such as grain boundaries, has been an intense field of ...
NaturwissenschaftenPhysik der kondensierten Materie
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 ...
NaturwissenschaftenPhysik der kondensierten Materie
High Throughput Screening for Spin-Polarized Current in Noncollinear Materials
Like perovskite materials, antiperovskites (APVs) display many intriguing physical properties. Particularly, the ...
NaturwissenschaftenPhysik der kondensierten Materie
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 ...
NaturwissenschaftenPhysik der kondensierten Materie
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 ...
IngenieurwissenschaftenMaterialwissenschaft
Laser-Induced Generation Nanostructures and Nanoparticles of Different Materials in Different Media: Molecular Dynamics Investigation
The mechanisms of laser-matter interaction are of great importance for many applications including the development of ...
NaturwissenschaftenPhysik der kondensierten Materie
Modelling of All Solid-State Lithium Ion Thin Film Battery
The solid-solid interface is a critical obstacle to limit the performance of all-solid-state lithium-ion thin film ...
IngenieurwissenschaftenMaterialwissenschaft
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 ...
IngenieurwissenschaftenMaterialwissenschaft
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 ...
IngenieurwissenschaftenMaterialwissenschaft
Phase Field Simulation of Ferroelectrics and Antiferroelectrics
The electromechanical coupling properties of ferroelectric materials are widely studied and used to design macro and ...
IngenieurwissenschaftenMaterialwissenschaft
Structure-Property Relationships in Metallic Glasses
The current limits of metallic glasses are tied to their brittle behavior at room temperature [1]. To overcome brittle ...
IngenieurwissenschaftenMaterialwissenschaft
