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Transition metal oxides (TMOs) are emerging strong players in many domains, ranging from superconductivity, to microelectronics to spintronics to light harvesting for photovoltaics. Beyond their non-toxicity, low corrosiveness and low price, they exhibit a ...
Using density functional calculations, we study a set of candidate defects for Fermi-level pinning at GaAs/oxide interfaces. The set of considered defects comprises both bulklike and interfacial defects, including As antisites, Ga and As dangling bonds, th ...
This thesis is devoted to the computational study of the electronic and transport properties of monolayer and bilayer graphene in the presence of disorder arising from both topological and point defects. Among the former, we study grain boundaries in monol ...
It was recently proposed that the induction period observed during the hydration of tricalcium silicate could be explained by the build-up of ions in solution. Due to the importance of defects in this mechanism, this work describes the effect of different ...
Despite the technological importance of hard and soft PZT, Pb(Zr,Ti)O3, ceramics, the mechanisms of ferroelectric hardening and softening remain widely discussed in the literature. The hardening and softening phenomena have traditionally been investigated ...
Ordered patterns of highly compliant ferroelastic domains have been created by use of tensile strained epitaxial Pb(Zr, Ti)O-3 thin films, of very low defect density, grown on DyScO3 substrates. The effect of 180 degrees switching on well-ordered a/c 90 de ...
Bismuth ferrite (BiFeO3), a perovskite material, rich in properties and with wide functionality, has had a marked impact on the field of multiferroics, as evidenced by the hundreds of articles published annually over the past 10 years. Studies from the ver ...
The ab initio calculation of charged supercells within density-functional theory is a necessary step to access several important properties of matter. The relaxation volume of charged point defects or the partial molar volume of ions in solution are two su ...
The low thermal conductivity of nano-crystalline materials is commonly explained via diffusive scattering of phonons by internal boundaries. In this study, we have quantitatively studied phononcrystalline boundaries scattering and its effect on the overall ...
Gallium arsenide is currently under scrutiny for replacing silicon in microelectronic devices due to its high carrier mobilities. However, the widespread use of this semiconductor is hampered by the intrinsic difficulty of producing high-quality interfaces ...