Tag: phonon stability

Hybrid density functional and Boltzmann transport calculations on stibnite show that reducing the crystal from bulk to a single atomic ...

First-principles calculations predict that a new silicene-like strontium sulfide nanosheet is stable and tunable, and that adsorbing a single vanadium ...

First-principles calculations reveal that a new boron-carbon-nitride monolayer remains stable under wide tensile strain while its bandgap, light absorption, and ...