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The structures, phase transition, mechanical properties, dynamic stability, and electronic properties of SnO polymorphs (α, γ, herzenbergite, B1, and B2 phases) under pressure have been studied using the first‐principles calculations. The obtained structural parameters are in agreement with the available data. According to the enthalpy–pressure curves of SnO, the pressure‐induced phase transitions...
The effects of pressure on the lattice parameters, electronic properties and elastic properties of Sb2S3 under 0–30 GPa are studied by first‐principles calculation. The calculated results of structural parameters of generalized gradient approximation (GGA)‐Perdew–Burke–Ernzerhof (PBE) are less than 3% different from the previous experimental values. With the increase of pressure, the bandgap of Sb...