High pressure and temperature study of hydrogen storage material BH3NH3 from ab initio calculations

We report on BH₃NH₃, which is material considered promising to use as hydrogen storage, using density functional theory with generalized gradient approximation (GGA). We study the phase transition of BH₃NH₃ at high pressure and temperature. Our observed phase transition of BH₃NH₃ from body-centered tetragonal to orthorhombic at supports the recent and earlier studies. We observe the phase transformation of BH₃NH₃ at , which is in good agreement with experimental value. Specifically, we predict the phase transition at to be orthorhombic to body-centered tetragonal on the basis of our first principles calculations.