Energetic, structural and electronic features of Sn-, Ga-, O-based defect complexes in cubic InO.

Defect energy formation, lattice distortions and electronic structure of cubic InO with Sn, Ga and O impurities were theoretically investigated using density functional theory. Different types of point defects, consisting of 1-4 atoms of Sn, Ga and O in both substitutional and interstitial (structural vacancy) positions, were examined. It was demonstrated, that formation of substitutional Ga and Sn defects are spontaneous, while formation of interstitial defects requires an activation energy.

Engineering of the thermodynamic properties of bilayer graphene by atomic plane rotations: the role of the out-of-plane phonons.

We investigated theoretically the specific heat of graphene, bilayer graphene and twisted bilayer graphene taking into account the exact phonon dispersion and density of states for each polarization branch. It is shown that contrary to a conventional belief the dispersion of the out-of-plane acoustic phonons - referred to as ZA phonons - deviates strongly from a parabolic law starting from the frequencies as low as ∼100 cm(-1). This leads to the frequency-dependent ZA phonon density of states and the breakdown of the linear dependence of the specific heat on temperature T.

Thermal conductivity of twisted bilayer graphene.

We have investigated experimentally the thermal conductivity of suspended twisted bilayer graphene. The measurements were performed using an optothermal Raman technique. It was found that the thermal conductivity of twisted bilayer graphene is lower than that of monolayer graphene and the reference, Bernal stacked bilayer graphene in the entire temperature range examined (∼300-700 K).