Anomalous effective charges and far-IR optical absorption ofAl2Ru from first principles
- 15 September 1996
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 54 (12), R8297-R8300
- https://doi.org/10.1103/physrevb.54.r8297
Abstract
For the orthorhombic intermetallic semiconductor Ru, the band structure, valence charge density, zone-center optical-phonon frequencies, and Born effective-charge and electronic dielectric tensors are calculated using variational density-functional perturbation theory with ab initio pseudopotentials and a plane-wave basis set. Good agreement is obtained with recent measurements on polycrystalline samples, which showed anomalously strong far-IR absorption by optical phonons, while analysis of the valence charge density shows that the static ionic charges of Al and Ru are negligible. Hybridization is proposed as the single origin both of the semiconducting gap and the anomalous Born effective charges. Analogous behavior is expected in related compounds such as NiSnZr, PbTe, skutterudites, and Al-transition-metal quasicrystals.
Keywords
This publication has 28 references indexed in Scilit:
- Electronic structure and hybridization effects in Hume-Rothery alloys containing transition elementsPhysical Review B, 1995
- Experimental and theoretical electronic distributions in Al-Cu-based alloysPhysical Review B, 1995
- Born effective charges of barium titanate: Band-by-band decomposition and sensitivity to structural featuresPhysical Review B, 1995
- Optical Conductivity of Insulating Al-Based Alloys: Comparison of Quasiperiodic and Periodic SystemsPhysical Review Letters, 1994
- Giant LO-TO splittings in perovskite ferroelectricsPhysical Review Letters, 1994
- Towards a quantum theory of polarization in ferroelectrics: The case ofPhysical Review Letters, 1993
- Iterative minimization techniques forab initiototal-energy calculations: molecular dynamics and conjugate gradientsReviews of Modern Physics, 1992
- Electronic structure and hybridization effects in the compounds Al2Ru and Ga2RuSolid State Communications, 1992
- Semiconducting behaviour of RuGa2Materials Research Bulletin, 1984
- Norm-Conserving PseudopotentialsPhysical Review Letters, 1979