Chemical and Materials Engineering Vol. 5(1), pp. 8 - 13
DOI: 10.13189/cme.2017.050102
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High Pressure Band Structure, Density of States, Structural Phase Transition and Metallization in CdS


J. Jesse Pius 1, A. Lekshmi 2, C. Nirmala Louis 2,*
1 Rohini College of Engineering, Nagercoil, Kanyakumari District, India
2 Research Center in Physics, Holy Cross College, India

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.

KEYWORDS
Band Structure, Metallization, Structural Transition, CdS, High Pressure

Cite this paper
J. Jesse Pius , A. Lekshmi , C. Nirmala Louis (2017). High Pressure Band Structure, Density of States, Structural Phase Transition and Metallization in CdS. Chemical and Materials Engineering, 5 , 8 - 13. doi: 10.13189/cme.2017.050102.