3 Search Results

Several recent studies have shown that SCAN, a functional belonging to the meta-generalized gradient approximation (MGGA) family, leads to significantly overestimated magnetic moments in itinerant ferromagnetic metals. However, this behavior is not inherent to the MGGA level of approximation since TPSS, for instance, does not lead to such severe overestimations. In order to provide a broader view of the accuracy of MGGAfunctionals for magnetism, we extend the assessment to more functionals but also to antiferromagnetic solids. The results show that to describe magnetism there is overall no real advantage in using a MGGA functional compared to GGAs. For both typesmore » of approximation, an improvement in ferromagnetic metals is necessarily accompanied by a deterioration (underestimation) in antiferromagnetic insulators, and vice versa. Furthermore, we also provide some analysis in order to understand in more detail the relation between the mathematical form of the functionals and the results.« less

By building physically sound interatomic force constants,we offer evidence of the universal presence of a quadratic phonon branch in all unstrained 2D materials, thus contradicting much of the existing literature. Through a reformulation of the interatomic force constants (IFCs) in terms of internal coordinates, we find that a delicate balance between the IFCs is responsible for this quadraticity. We use this approach to predict the thermal conductivity of Pmmn borophene, which is comparable to that of MoS₂, and displays a remarkable in-plane anisotropy. Ultimately, these qualities may enable the efficient heat management of borophene devices in potential nanoelectronic applications

Recently, we synthesized Germanane (GeH), a hydrogen-terminated layered germanium structure. We employed a four-probe thermal transport measurement method to obtain the basal-plane thermal conductivity of thin exfoliated GeH flakes and correlated the measurement results with the crystal structure. Furthermore, the obtained thermal conductivity increases with increasing temperature, suggesting that extrinsic grain boundary and defect scattering dominate intrinsic phonon-phonon scattering. Annealing a polycrystalline GeH sample at 195 C caused it to become amorphous, reducing the room-temperature thermal conductivity from 0.53± 0.03 W m^-1 K^-1, which is close to the value calculated for 3.3 nm grain size, to 0.29± 0.02 W m^-1more » K^-1, which approaches the calculated amorphous limit in the basal plane thermal conductivity.« less