Mechanical anisotropy and thermoacoustic properties of SnO2 under high pressures: an ab initio approach

摘要: The effects of hydrostatic pressures on the electronic, thermoacoustic and elastic anisotropies SnO2 in rutile structure is analyzed up to 18 GPa. It found that polycrystalline bulk modulus B increases from 227 312 GPa between 0 18 GPa while Young shear moduli slightly decrease with pressures. resulting ductility speed sound for longitudinal waves pressure, transverse polarizations Debye temperature decrease. Large crystal anisotropy planes {001} ⟨ 110⟩ 010⟩ directions under pressures, associated phase transition Cl2Ca, found.