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Flexible piezoelectric devices made of polymeric materials are widely used for micro- and nano-electro-mechanical systems. In particular, numerous recent applications concern energy harvesting. Due to the importance of computational…
In the present thesis, a computational framework for the analysis of the deformation and damage phenomena occurring at the micro-scale of polycrystalline materials is presented. Micro-mechanics studies are commonly performed using the…
Scanning transmission electron microscopy (STEM) is an extremely versatile method for studying materials on the atomic scale. Many STEM experiments are supported or validated with electron scattering simulations. However, using the…
Direct electron detectors in scanning transmission electron microscopy give unprecedented possibilities for structure analysis at the nanoscale. In electronic and quantum materials, this new capability gives access to, for example, emergent…
In recent years, sliding ferroelectricity has emerged as a topic of significant interest due to its possible application in non-volatile, reconfigurable storage devices. This phenomenon is unique to two-dimensional van der Waals materials,…
Solid solution BiFe1-xCoxO3 shows anti-ferromagnetic order and pyroelectric order, simultaneously. It has been known that BiFe1-xCoxO3 exhibits a structural phase transition between monoclinic and tetragonal phases as x increases. This…
For tracing the spatiotemporal evolution of electronic systems, we suggest and analyze theoretically a setup that exploits the excellent spatial resolution based on scanning tunneling microscopy techniques combined with the temporal…
The screening efficiency of a metal-ferroelectric interface plays a critical role in determining the polarization stability and hence the functional properties of ferroelectric thin films. Imperfect screening leads to strong depolarization…
We screen a large chemical space of perovskite alloys for systems with the right properties to accommodate a morphotropic phase boundary (MPB) in their composition-temperature phase diagram, a crucial feature for high piezoelectric…
In computational chemistry, accurately predicting molecular configurations that exhibit specific properties remains a critical challenge. Its intricacies become especially evident in the study of molecular aggregates, where the…
A new material characterization technique is emerging for the transmission electron microscope (TEM). Using electron energy-loss spectroscopy, real space mappings of the underlying electronic transitions in the sample, so called orbital…
Bayesian optimization is a methodology to optimize black-box functions. Traditionally, it focuses on the setting where you can arbitrarily query the search space. However, many real-life problems do not offer this flexibility; in…
Ferroelectric switching in BiFeO$_3$ multiferroic thin films with intrinsic ``stripe-like'' and ``bubble-like'' polydomain configurations was studied by piezoresponse force microscopy. Using the local electric field applied by a scanning…
Atomic arrangements and local sub-structures fundamentally influence emergent material functionalities. The local structures are conventionally probed using spatially resolved studies and the property correlations are usually deciphered by…
Many real world applications can be framed as multi-objective optimization problems, where we wish to simultaneously optimize for multiple criteria. Bayesian optimization techniques for the multi-objective setting are pertinent when the…
This paper proposes a multitask learning framework for probabilistic model updating by jointly using strain and acceleration measurements. This framework can enhance the structural damage assessment and response prediction of existing steel…
Self-driving laboratories (SDLs) are combining recent technological advances in robotics, automation, and machine learning based data analysis and decision-making to perform autonomous experimentation toward human-directed goals without…
Rapid emergence of the multimodal imaging in scanning probe, electron, and optical microscopies have brought forth the challenge of understanding the information contained in these complex data sets, targeting both the intrinsic…
Molecular discovery within the vast chemical space remains a significant challenge due to the immense number of possible molecules and limited scalability of conventional screening methods. To approach chemical space exploration more…
Computational exploration of the compositional spaces of materials can provide guidance for synthetic research and thus accelerate the discovery of novel materials. Most approaches employ high-throughput sampling and focus on reducing the…