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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...
Herein, first‐principles calculations with density functional theory are used to investigate the structural, mechanical, and electronic properties of Fe–Si–Ti alloys, aiming to study the effects of Si and Fe in titanium alloys. The calculated lattice parameters are in good agreement with previous data. Alloying with Si/Fe can produce more brittle/ductile materials, due to the weaker/stronger metallic...
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