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The electronic structure of crystalline CdTe, CdO, $\alpha$-TeO$_2$,CdTeO$_3$ and Cd$_3$TeO$_6$ is studied by means of first principlescalculations. The band structure, total and partial density of states, andcharge densities are presented. For $\alpha$-TeO$_2$ and CdTeO$_3$, DensityFunctional Theory within the Local Density Approximation (LDA) correctlydescribes the insulating character of these compounds. In the first fourcompounds, LDA underestimates the optical bandgap by roughly 1 eV. Based onthis trend, we predict an optical bandgap of 1.7 eV for Cd$_3$TeO$_6$. Thismaterial shows an isolated conduction band with a low effective mass, thusexplaining its semiconducting character observed recently. In all these oxides,the top valence bands are formed mainly from the O 2p electrons. On the otherhand, the binding energy of the Cd 4d band, relative to the valence bandmaximum, in the ternary compounds is smaller than in CdTe and CdO.Comment: 13 pages, 15 figures, 2 tables. Accepted in Phys Rev

physical review. b, condensed matter and materials physics

Electronic structure of crystalline binary and ternary<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi mathvariant="normal">Cd</mml:mi><mml:mtext>−</mml:mtext><mml:mi mathvariant="normal">Te</mml:mi><mml:mtext>−</mml:mtext><mml:mi mathvariant="normal">O</mml:mi></mml:mrow></mml:math>compounds

Electronic structure of crystalline binary and ternaryCd−Te−Ocompounds