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For the orthorhombic intermetallic semiconductor Al$_2$Ru, the bandstructure,valence charge density, zone center optical phonon frequencies, and Borneffective charge and electronic dielectric tensors are calculated usingvariational density functional perturbation theory with {\em ab initio}pseudopotentials and a plane wave basis set. Good agreement is obtained withrecent measurements on polycrystalline samples which showed anomalously strongfar IR absorption by optical phonons, while analysis of the valence chargedensity shows that the static ionic charges of Al and Ru are negligible.Hybridization is proposed as the single origin both of the semiconducting gapand the anomalous Born effective charges. Analogous behavior is expected inrelated compounds such as NiSnZr, PbTe, skutterudites, and Al-transition-metalquasicrystals.Comment: 4 pages, 4 Postscript figure files, revte

physical review. b, condensed matter

Anomalous effective charges and far-IR optical absorption of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Al</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>Ru from first principles

Anomalous effective charges and far-IR optical absorption ofAl2Ru from first principles