Effect of Pressure on the Structural, Mechanical, and Electronic Properties of Monoclinic ZnWO4

To better understand its physical properties, the effect of pressure on the structural, mechanical, and electronic properties of monoclinic ZnWO4 were investigated through a first principles calculation approach based on density functional theory. A comparison between the computed crystal structure parameters and the corresponding experimental counterparts shows a very good agreement between them. The elastic constants were evaluated numerically for monoclinic ZnWO4 using the strain-stress approach. Monoclinic ZnWO4 shows a strong anisotropic behavior of the elastic and structural properties. The predicted elastic constants demonstrate that monoclinic ZnWO4 is ductile and mechanically stable. According to the calculations of the electronic properties, we find the states near the valence band top are derived from Zn 3d, O 2p, and W 5d orbitals, and the lowest conduction band is composed of O 2p, and W 5d orbitals. As the pressure increases, he conduction and valence band shift to lower and higher energies, respectively. These results indicated that lattice constants and band gap decrease with the increase of pressure.