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We predict theoretically a carbon-based clathrate in the bipartite sodalite structure, SrB3C3, that is thermodynamically stable at high pressure. This clathrate is predicted to be a dynamically stable superconductor with an estimated Tc of 42 K at ambient pressure. Calculated stress-strain relations for SrB3C3 clathrate demonstrate its intrinsic hard nature with Vickers hardness of 24-31 GPa. Boron substitution aids in the stabilization of SrB3C3 clathrate, and offers valuable insights into design guidelines for various carbon-based materials.
The appropriateness of including Hg among the transition metals has been debated for a long time. Although the synthesis of HgF$_{4}$ molecules in gas phase was reported before, the molecules show strong instabilities and dissociate. Therefore, the t
We show theoretically that flexoelectricity stabilizes blue phases in chiral liquid crystals. Induced internal polarization reduces the elastic energy cost of splay and bend deformations surrounding singular lines in the director field. The energy of
Intermetallic clathrates are candidate materials for thermoelectric applications above room temperature. Here we explore whether their intrinsically low lattice thermal conductivities can be further reduced by nanostructuring and whether this can fur
A novel stable crystallographic structure is discovered in a variety of ABO3, ABF3 and A2O3 compounds (including materials of geological relevance, prototypes of multiferroics, exhibiting strong spin-orbit effects, etc...), via the use of first princ
A first-principles based methodology for efficiently and accurately finding thermodynamically stable and metastable atomic structures is introduced and benchmarked. The approach is demonstrated for gas-phase metal-oxide clusters in thermodynamic equi