Browsing Physique by Subject "Density Functional Theory"

Now showing items 1-2 of 2

AB-INITIO INVESTIGATION OF STRUCTURAL, ELECTRONIC AND MAGNETIC PROPERTIES FOR PHASES OF ZNO AND FE-DOPED ZNO

ABDI, N; BENSALEM, R (Université des Frères Mentouri Constantine, 2013-12-16)

Complex density-functional theory (DFT) calculations of structural, electronic and magnetic properties for the three phases: wurtzite (B4), zincblende (B3) and rocksalt (B1) of pure ZnO compound and Fe doped ZnO with ...
ELECTRONIC PROPERTIES OF SrAl2H2 FOR HYDROGEN STORAGE

KHODJA, K; BOUHADDA, Y (Université des Frères Mentouri Constantine, 2013-12-16)

In this paper we report the SrAl2H2 electronic structure which is a zintl phase hydride in frame of the density functional theory (DFT) using the plane wave and pseudopotential method. We discuss the chemical bond nature ...