Electronic structure of crystalline binary and ternary Cd-Te-O compounds

Details Electronic structure of crystalline binary and ternary Cd-Te-O compounds Electronic structure of crystalline binary and ternary Cd-Te-O compounds

2004-05-30

arxiv.org/abs/cond-mat/0405700v1

Physics

Condensed Matter

Materials Science

13 pages, 15 figures, 2 tables. Accepted in Phys Rev B

Scientific paper

10.1103/PhysRevB.70.035112

The electronic structure of crystalline CdTe, CdO, $\alpha$-TeO$_2$, CdTeO$_3$ and Cd$_3$TeO$_6$ is studied by means of first principles calculations. The band structure, total and partial density of states, and charge densities are presented. For $\alpha$-TeO$_2$ and CdTeO$_3$, Density Functional Theory within the Local Density Approximation (LDA) correctly describes the insulating character of these compounds. In the first four compounds, LDA underestimates the optical bandgap by roughly 1 eV. Based on this trend, we predict an optical bandgap of 1.7 eV for Cd$_3$TeO$_6$. This material shows an isolated conduction band with a low effective mass, thus explaining its semiconducting character observed recently. In all these oxides, the top valence bands are formed mainly from the O 2p electrons. On the other hand, the binding energy of the Cd 4d band, relative to the valence band maximum, in the ternary compounds is smaller than in CdTe and CdO.

Affiliated with

Also associated with

No associations

Rating

Electronic structure of crystalline binary and ternary Cd-Te-O compounds does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Electronic structure of crystalline binary and ternary Cd-Te-O compounds, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Electronic structure of crystalline binary and ternary Cd-Te-O compounds will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-34910