High Pressure Band Structure, Density of States, Structural Phase Transition and Metallization in CdS
Year: 2017
Type: article
Abstract: The electronic band structure, density of states, metallization and structural phase transition of cubic zinc blende type cadmium sulphide (CdS) is 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 derivative 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(EF)) gets enhanced under pressure, which leads to metallization in CdS. The pressure corresponding to structural phase transition from ZnS structure (B3) to the NaCl structure (B1) is 0.0168 Mbar in CdS. The metallization pressure PM is 6.9133 Mbar.
Authors: J. Jesse Pius, A. Lekshmi, C. Nirmala Louis
Institution: Holy Cross College
Language: English
Subfield: Geophysics
Field: Earth and Planetary Sciences
Domain: Physical Sciences
Open Access status: diamond
OpenAlex ID: W2592443565