High Pressure Band Structure, Metallization and Superconductivity of ZnSe and CdSe

Abstract

The high pressure band structure, density of states, metallization, structural phase transition and superconductivity of cubic zinc blende type zinc selenide (ZnSe) and cadmium selenide (CdSe) are investigated using the full potential linear muffin-tin orbital (FP-LMTO) method. The ground state properties and band gap values are compared with the experimental results. The equilibrium lattice constant, bulk modulus and its pressure derivetive and the phase transition pressure at which the compounds undergo structural phase transition from ZnS to NaCl are predicted from the total energy calculations. The density of states at the Fermi level (N(E F)) gets enhanced after metallization, which leads to the superconductivity in ZnSe and CdSe. The superconducting transition temperatures (Tc) of ZnSe and CdSe are obtained as a function of pressure for NaCl structure. ZnSe and CdSe come under the class of pressure induced superconductors. When pressure is increased Tc increases in both compounds. The dependence of Tc on electron -phonon mass enhancement factor λ shows that ZnSe and CdSe are electron-phonon-mediated superconductors.