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Using first-principles density-functional theory, we have investigated the pressure-induced phase transition in hydronitrogen compound N4H4 and discussed the potential tetragonal structure. We find that tetragonal structure with P42/n space group is mechanically stable and ductile. The thermodynamic stability of Pmna>P1¯>P42/n>P21/m has been obtained. With increasing pressure, the phase transition...
We identify by ab initio calculations of a three-dimensional three-connected chiral framework structure of BN (named cT8-BN) in I-42d (D2d12) symmetry, which has a body-centered tetragonal unit cell comprising 4-fold helical chains with complementary chirality. Our calculations show that the cT8-BN is a high ductile material with a small density of 2.43 g/cm 3 . The phonon and electronic band...
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