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First principles FLMTO-GGA electronic structure calculations of the newmedium-$T_C$ superconductor (MTSC) $MgB_2$ and related diborides indicate thatsuperconductivity in these compounds is related to the the existence of$p_{x,y}$-band holes at the $\Gamma$ point. Based on these calculations, weexplain the absence of medium-$T_C$ superconductivity for $BeB_2$, $AlB_2$$ScB_2$ and $YB_2$. The simulation of a number of $MgB_2$-based ternary systemsusing a supercell approach demonstrates that (i) the electron doping of $MgB_2$(i.e., $MgB_{2-y}X_y$ with X=Be, C, N, O) and the creation of isoelectronicdefects in the boron sublattice (nonstoichiometric $MgB_{y<2}$) are notfavorable for superconductivity, and (ii) a possible way of searching forsimilar MTSC should be via hole doping of $MgB_2$ (i.e., $Mg_{1-x}M_xB_2$ withM=Be, Ca, Li, Na, Cu, Zn) or $CaB_2$ or via creating layered superstructures ofthe $MgB_2/CaB_2$ type. A recent report of superconductivity in Cu doped$MgB_2$ supports this view.Comment: 12 pages, 4 figure

physical review. b, condensed matter

Electronic structure of superconducting<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">MgB</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>and related binary and ternary borides

Electronic structure of superconductingMgB2and related binary and ternary borides