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This dissertation by Adam Carlsson explores boron-based materials, known for their structural complexity and unique ceramic and metallic properties, through theoretical simulations. The study focuses on MAB phases, a family of layered materials consisting of a transition metal, an A-element, and boron, which can be chemically exfoliated into 2D materials known as MBenes. Using first-principles calculations, particularly density functional theory (DFT), and crystal structure prediction (CSP) frameworks, the research aims to identify and predict low-energy structures and stable compositions of these materials. The work is intended to guide experimental efforts in the synthesis of novel boron-based materials, enhancing the foundation of materials discovery. The intended audience includes researchers and professionals in the fields of materials science and engineering.

Boron compounds. --- Materials science.