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3 papers · 2 filters
Advanced capabilities for materials modelling with Quantum ESPRESSO
P. Giannozzi, O. Andreussi, T. Brumme +47
Quantum ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the art electronic-structure techniques, based on density-…
The role of grain boundary scattering in reducing the thermal conductivity of polycrystalline XNiSn (X = Hf, Zr, Ti) half-Heusler alloys
Matthias Schrade, Kristian Berland, Simen N. H. Eliassen +10
Thermoelectric application of half-Heusler compounds suffers from their fairly high thermal conductivities. Insight into how effective various scattering mechanisms are in reducing…
Stacking order dynamic in the quasi-two-dimensional dichalcogenide 1T-TaS probed with MeV ultrafast electron diffraction
L. Le Guyader, T. Chase, A. Reid +7
Transitions between different charge density wave (CDW) states in quasi-two-dimensional materials may be accompanied also by changes in the inter-layer stacking of the CDW. Using M…