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
Recommended Citation
Zapol, P.,
Pandey, R.,
Seel, M.,
Recio, J.,
&
Ohmer, M.
(1999).
Density functional study of the structure, thermodynamics and electronic properties of CdGeAs < inf> 2 .
Journal of Physics Condensed Matter,
11(23), 4517-4526.
http://doi.org/10.1088/0953-8984/11/23/306
Retrieved from: https://digitalcommons.mtu.edu/michigantech-p/9618