Density functional study of the structure, thermodynamics and electronic properties of CdGeAs2

Autor:	J. Manuel Recio, M. C. Ohmer, Ravindra Pandey, Peter Zapol, Max Seel
Rok vydání:	1999
Předmět:	Equation of state Valence (chemistry) Chemistry Orbital-free density functional theory Gaussian Thermodynamics Electronic structure Condensed Matter Physics symbols.namesake Linear combination of atomic orbitals symbols General Materials Science Density functional theory Electronic band structure
Zdroj:	Journal of Physics: Condensed Matter. 11:4517-4526
ISSN:	1361-648X 0953-8984
Popis:	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 Grconstant, the electronic band structure and the pressure coefficients of the valence and conduction levels in CdGeAs2.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::4e83632e3efd0325cc05db615f397e27 https://doi.org/10.1088/0953-8984/11/23/306 Zobrazit plný text záznamu