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Spin-Flop Ordering from Frustrated Ferro- and Antiferromagnetic Interactions: A Combined Theoretical and Experimental Study of a Monolayer
C. Grazioli, Dario Alfè, S. R. Krishnakumar +8
The occurrence of a noncollinear magnetic structure at a Mn monolayer grown epitaxially on Fe(100) is predicted theoretically, using spinor density-functional theory, and observed…
Heat conductivity from energy-density fluctuations
Enrico Drigo, Maria Grazia Izzo, Stefano Baroni
We present a method, based on the classical Green-Kubo theory of linear response, to compute the heat conductivity of extended systems, leveraging energy-density, rather than energ…
Seebeck coefficient of liquid water from equilibrium molecular dynamics
Enrico Drigo, Stefano Baroni
The application of a temperature gradient to an extended system generates an electromotive force that induces an electric current in conductors and a macroscopic polarization in in…
Hydrodynamic finite-size scaling of the thermal conductivity in glasses
Alfredo Fiorentino, Paolo Pegolo, Stefano Baroni
In the past few years, the theory of thermal transport in amorphous solids has been substantially extended beyond the Allen-Feldman model. The resulting formulation, based on the G…
First-principles study of the gap in the spin excitation spectrum of the CrI honeycomb ferromagnet
Tommaso Gorni, Oscar Baseggio, Pietro Delugas +2
The nature of the gap observed at the zone border in the spin-excitation spectrum of CrI quasi-2D single crystals is still controversial. We perform first-principles calculatio…
Roadmap on Electronic Structure Codes in the Exascale Era
Vikram Gavini, Stefano Baroni, Volker Blum +38
Electronic structure calculations have been instrumental in providing many important insights into a range of physical and chemical properties of various molecular and solid-state…