Structural and electronic properties of rock salt phase of ZnO under compression Original Research Article

Structural and electronic properties of rock salt phase of ZnO under high pressure have been reinvestigated in the light of some recent experimental results. Behavior of direct and indirect energy band gap under increasing pressure is analyzed on account of overlapping of p (O) and d (Zn) orbitals and the results are compared with other theoretical studies. An empirical relation involving elemental electronegativity is suggested to estimate the change in band gap under increasing pressure. Furthermore, phase transformation of ZnO into other possible structures is also discussed and their structural and electronic properties analyzed.