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Phonon Collapse and Second-Order Phase Transition in Thermoelectric SnSe
Unai Aseginolaza, Raffaello Bianco, Lorenzo Monacelli +5
Since 2014 the layered semiconductor SnSe in the high-temperature Cmcm phase is known to be the most efficient thermoelectric material. Making use of first-principles calculations…
Electronic band structure of Two-Dimensional WS2/Graphene van der Waals Heterostructures
Hugo Henck, Zeineb Ben Aziza, Debora Pierucci +13
Combining single-layer two-dimensional semiconducting transition metal dichalcogenides (TMDs) with graphene layer in van der Waals heterostructures offers an intriguing means of co…
Pressure and stress tensor of complex anharmonic crystals within the stochastic self-consistent harmonic approximation
Lorenzo Monacelli, Ion Errea, Matteo Calandra +1
The self-consisted harmonic approximation (SCHA) allows the computation of free energy of anharmonic crystals considering both quantum and thermal fluctuations. Recently, a stochas…
Phonon-assisted magnetic Mott-insulating state in the charge density wave phase of single-layer 1TNbSe2
Matteo Calandra
We study the structural, electronic and vibrational properties of single-layer 1TNbSe from first principles. Within the generalized gradient approximation, the 1T polytype is h…
Field-effect-driven half-metallic multilayer graphene
Jacopo Baima, Francesco Mauri, Matteo Calandra
Rhombohedral stacked multilayer graphene displays the occurrence of a magnetic surface state at low temperatures. Recent angular resolved photoemission experiments demonstrate the…
High-pressure phase diagram of hydrogen and deuterium sulfides from first principles: structural and vibrational properties including quantum and anharmonic effects
Raffaello Bianco, Ion Errea, Matteo Calandra +1
We study the structural and vibrational properties of the high-temperature superconducting sulfur trihydride and trideuteride in the high-pressure and phases by…