Perovskite-based solar cells are currently the most rapidly advancing photovoltaic technology but concerns about their long-term stability are still impeding full-scale commercialization. This thesis provides computational insights into some of the stabili ...
Context. The intracluster medium (ICM) is the low-density diffuse gas that fills the space between galaxies within galaxy clusters. It is primarily composed of magnetized plasma, which reaches virial temperatures of up to 10(8) K, probably due to mergers o ...
The vast amount of computational studies on electrical conduction in solid-state electrolytes is not mirrored by comparable efforts addressing thermal conduction, which has been scarcely investigated despite its relevance to thermal management and (over)he ...
The design and discovery of potential novel materials is critical for the advancement of climate change mitigation technologies. In this respect, metal-organic frameworks (MOFs) have received considerable attention over the last two decades. The combinatio ...
Coherent light sources emitting in the terahertz range are highly sought after for fundamental research and applications. Terahertz lasers rely on achieving population inversion. We demonstrate the generation of terahertz radiation using nitrogen-vacancy c ...
We develop a reduced-order model for thin plates made of hard magnetorheological elastomers (hard-MREs), which are composed of hard-magnetic particles embedded in a polymeric matrix. First, we propose a new magnetic potential, as an alternative to an exist ...
We report neutron scattering measurements on YbMnSb2 which shed light on the nature of the magnetic moments and their interaction with Dirac fermions. Using half-polarized neutron diffraction we measured the field-induced magnetization distribution in the ...
Transition metal oxides represent a class of materials displaying very unusual electronic, structural and magnetic properties. They are extremely interesting, both from a technological and fundamental point of view. The most important characteristic of the ...
The subject of the present work is discovery and in-depth characterization of a new class of functional materials. Tuning of the bond polarity and orbital occupation with a goal of establishing balance between localization and delocalization of electrons - ...
The properties of a physical system only exist in relation to its environment. This thesis presents the development of a novel spin qubit scanning probe microscope operating over a wide range of environmental conditions. The qubit, which sits at the heart ...
Computational chemistry aims to simulate reactions and molecular properties at the atomic scale, advancing the design of novel compounds and materials with economic, environmental, and societal implications. However, the field relies on approximate quantum ...
Machine learned interatomic interaction potentials have enabled efficient and accurate molecular simulations of closed systems. However, external fields, which can greatly change the chemical structure and/or reactivity, have been seldom included in curren ...
