Density functional study of the structure, thermodynamics and electronic properties of CdGeAs < inf> 2

Document Type

Article

Publication Date

6-14-1999

Abstract

Structural, thermodynamic and electronic properties of CdGeAs2 with chalcopyrite structure are investigated in the framework of density functional theory. We employ the linear combination of atomic orbitals method with the Gaussian basis sets and present the results for the equation of state, the Grüneisen constant, the electronic band structure and the pressure coefficients of the valence and conduction levels in CdGeAs2. © 1999 IOP Publishing Ltd.

Publication Title

Journal of Physics Condensed Matter

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