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Magnetic instabilities in doped Fe full-Heusler thermoelectric compounds
Sébastien Lemal, Fabio Ricci, Daniel I. Bilc +2
Thermoelectricity is a promising avenue for harvesting energy but large-scale applications are still hampered by the lack of highly-efficient low-cost materials. Recently, Fe…
Spectroscopic properties of few-layer tin chalcogenides
Antoine Dewandre, Matthieu J. Verstraete, Nicole Grobert +1
Stable structures of layered SnS and SnSe and their associated electronic and vibrational spectra are predicted using first-principles DFT calculations. The calculations show that…
Lattice dynamics and phase stability of rhombohedral antimony under high pressure
Arianna Minelli, Sofia Michaela Souliou, Tra Nguyen-Thanh +6
The high pressure lattice dynamics of rhombohedral antimony have been studied by a combination of diffuse scattering and inelastic x-ray scattering. The evolution of the phonon beh…
Vibrational and dielectric properties of monolayer transition metal dichalcogenides
Nicholas A. Pike, Antoine Dewandre, Benoit Van Troeye +2
First-principles studies of two-dimensional transition metal dichalcogenides have contributed considerably to the understanding of their dielectric, optical, elastic, and vibration…
Low energy phases of bilayer Bi predicted by structure search in two dimensions
Sobhit Singh, Zeila Zanolli, Maximilian Amsler +4
We employ an ab-initio structure search algorithm to explore the configurational space of Bi in quasi two dimensions. A confinement potential restricts the movement of atoms within…
Density functional perturbation theory within non-collinear magnetism
Fabio Ricci, Sergei Prokhorenko, Marc Torrent +2
We extend the density functional perturbation theory formalism to the case of non-collinear magnetism. The main problem comes with the exchange-correlation (XC) potential derivativ…