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Multiscale periodic metamaterials have been designed for numerous applications, such as impact absorption, acoustic cloaking, photonic band gaps, and mechanical logic gates. This prior work has focused on optimizing mesoscale structure for…
The electronic properties of single- and multi-cation transparent conducting oxides (TCOs) are investigated using first-principles density functional approach. A detailed comparison of the electronic band structure of stoichiometric and…
Oxide semimetals exhibiting both nontrivial topological characteristics stand as exemplary parent compounds and multiple degrees of freedom, offering great promise for the realization of novel electronic states. In this study, we present…
The crystal structure of bulk SrTiO$_3$(STO) transitions from cubic to tetragonal at around 105K. Recent local scanning probe measurements of LaAlO$_3$/SrTiO$_3$ (LAO/STO) interfaces indicated the existence of spatially inhomogeneous…
We report a synthetic route to achieve high electron mobility at room temperature in epitaxial La:BaSnO$_3$/SrZrO$_3$ heterostructures prepared on several oxide substrates. Room-temperature mobilities of 157, 145, and 143…
Annealing of crystalline multilayers composed of two miscible elements usually causes interfacial mixing of the constituent atoms, possibly leading to the formation of binary alloys at the interfaces. Magnetron sputtered c-Ni/a-Zr…
Zircaloy cladding corrosion in Light Water Reactors (LWRs) results in the formation of an outer oxide layer and in the thinning of the metallic portion of the cladding. At the \'Ecole Polytechnique F\'ed\'erale de Lausanne (EPFL), we aim to…
Enhancing the kinetic stability of glasses often necessitates deepening thermodynamic stability, which typically compromises ductility due to increased structural rigidity. Decoupling these properties remains a critical challenge for…
The mechanical behaviour of Mg-Al alloys can be largely improved by the formation of an intermetallic Laves phase skeleton, in particular the creep strength. Recent nanomechanical studies revealed plasticity by dislocation glide in the…
The shapes of cooperatively rearranging regions in glassy liquids change from being compact at low temperatures to fractal or ``stringy'' as the dynamical crossover temperature from activated to collisional transport is approached from…
Rock formations often exhibit transversely anisotropic elastic behavior due to their layered structure. Such materials are characterized by five independent elastic constants. In the context of petroleum applications, it is often…
We generalize the odd elasticity of planar materials to thermoelasticity, admitting spatially inhomogeneous properties. First, we show that for active systems breaking Onsager relations thermal evolution is given by an odd generalization of…
We perform molecular dynamics and Monte Carlo simulations of two-dimensional melting with dipole-dipole interactions. Both static and dynamic behaviors are examined. In the isotropic liquid phase, the bond orientational correlation length 6…
Rapidly increasing interest in low-dimensional materials is driven by the emerging requirement to develop nanoscale solid-state devices with novel functional properties that are not available in three-dimensional bulk phases. Among the…
The number of atomic layers confined in a two-dimensional structure is crucial for the electronic and magnetic properties. Single-layer and bilayer $J_{\rm eff} = 1/2$ square lattices are well-known examples where the presence of the extra…
Hydrogen-based direct reduction offers a sustainable pathway to decarbonize the metal production industry. However, stable metal oxides, like Cr$_2$O$_3$, are notoriously difficult to reduce, requiring extremely high temperatures (above…
We study the bending of rectangular atomic monolayers along different directions from first principles. Specifically, choosing the phosphorene, GeS, TiS$_3$, and As$_2$S$_3$ monolayers as representative examples, we perform Kohn-Sham…
Particles with directional interactions are promising building blocks for new functional materials and may serve as models for biological structures. Mutually attractive nanoparticles that are deformable due to flexible surface groups, for…
Popgraphene (PopG) is a new 2D planar carbon allotrope which is composed of $5-8-5$ carbon rings. PopG is intrinsically metallic and possesses excellent thermal and mechanical stability. In this work, we report a detailed study of the…
Disclination configurations of a nematic liquid crystal are studied within a self-consistent molecular field theory. The theory is based on a tensor order parameter, and can accommodate anisotropic elastic energies without the known…