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Evidence of temperature-dependent interplay between spin and orbital moment in van der Waals ferromagnet VI3
A. De Vita, R. Sant, V. Polewczyk +7
Van der Waals materials provide a versatile toolbox for the emergence of new quantum phenomena and the fabrication of functional heterostructures. Among them, the trihalide VI3 sta…
Quantitative Ultrafast Electron-Temperature Dynamics in Photo-Excited Au Nanoparticles
Maria Sygletou, Stefania Benedetti, Marzia Ferrera +11
The femtosecond evolution of the electronic temperature of laser-excited gold nanoparticles is measured, by means of ultrafast time-resolved photoemission spectroscopy induced by e…
Imeall: A Computational Framework for the Calculation of the Atomistic Properties of Grain Boundaries
Henry Lambert, Adam Fekete, James R Kermode +1
We describe the \texttt{Imeall} package for the calculation and indexing of atomistic properties of grain boundaries in materials. The package provides a structured database for th…
Thermal Contraction and Disordering of the Al(110) Surface
Nicola Marzari, David Vanderbilt, Alessandro De Vita +1
Al(110) has been studied for temperatures up to 900 K via ensemble density-functional molecular dynamics. The strong anharmonicity displayed by this surface results in a negative c…
Amorphous indium phosphide from first principles
Laurent J. Lewis, Alessandro De Vita, Roberto Car
We report detailed and extensive first-principles molecular-dynamics (MD) simulations of the structure and electronic properties of amorphous InP produced by rapid quenching from t…