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Electronic Structure Calculations and Physical Properties of ABX 2 (A = Cu, Ag; B = Ga, In; X = S, Se, Te) Ternary Chalcopyrite Systems
Author(s) -
Asokamani R.,
Amirthakumari R.M.,
Rita R.,
Ravi C.
Publication year - 1999
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/(sici)1521-3951(199906)213:2<349::aid-pssb349>3.0.co;2-8
Subject(s) - tetragonal crystal system , ternary operation , bulk modulus , lattice constant , chalcopyrite , electronic structure , moduli , band gap , electronic band structure , thermodynamics , materials science , lattice (music) , anisotropy , tin , chemistry , crystallography , condensed matter physics , crystal structure , computational chemistry , physics , copper , metallurgy , quantum mechanics , diffraction , acoustics , computer science , programming language
The results of the electronic band structure calculations performed on ternary chalcogenides ABX 2 (A = Cu Ag; B = Ga, In; X = S, Se, Te) using the semi‐relativistic Tight Binding Linear Muffin Tin Orbital method are reported. The equilibrium lattice constants and the bulk moduli obtained from the P – V curves agree very well with the experimental values. More generalized equations connecting the cell volumes and bulk moduli as well as bulk moduli and melting points are established. It is to be noted that since these equations hold good for all I–III–VI 2 compounds they could be used further for extracting the above parameters for other compounds that crystallize in the body centered tetragonal structure. The energy gap at ambient pressure is found to be direct in all the cases and the nature of the gap crucially depends on the manner in which the d‐electrons of the A atoms are treated. The pressure derivatives of the energy gaps as well as the metallisation pressures are calculated and compared with the available experimental values.