Density functional study of the structure, thermodynamics and electronic properties of CdGeAs<sub>2</sub>
Peter Zapol; Ravindra Pandey; Max Seel; J Manuel Recio; Melvin C Ohmer
Журнал:
Journal of Physics: Condensed Matter
Дата:
1999-06-14
Аннотация:
Structural, thermodynamic and electronic properties of CdGeAs<sub>2</sub> 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 CdGeAs<sub>2</sub>.
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