First-principles calculations of structural, elastic, and electronic properties of trigonal ZnSnO3 under pressure

• Physical properties of ilmenite-type ZnSnO3 under pressure have been investigated.
• Ilmenite-type ZnSnO3 behaves in a ductile manner.
• Ilmenite-type ZnSnO3 is a direct bandgap compound with 3.977 eV.
• Bandgap of Ilmenite-type ZnSnO3 increases with the increasing pressure.

First-principles calculations of the structural, elastic, mechanical and electronic properties of ilmenite-type ZnSnO3 under pressure have been investigated in the present paper. Our calculated lattice constants at zero pressure are in agreement with the published theoretical and experimental data. The elastic constants at zero and high pressure have been obtained, which are used to discuss the mechanical stability of ilmenite-type ZnSnO3. The mechanical properties such as bulk modulus, shear modulus, Young’s modulus and Poisson’s ratio under pressure have been studied. Electronic properties show that ilmenite-type ZnSnO3 is shown to be a direct bandgap of 1.063 (GGA-PW91)/3.977 (PBE0) eV. The bandgap increases with the increasing pressure. Moreover, the partial density of states has been analyzed to explain the increased bandgap.

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