Electronic structure of the Nowotny chimney-ladder silicide Ru{sub 2}Si{sub 3}
- Institut fuer Physikalische Chemie der Universitaet Wien, Liechtensteinstrae 22a, A-1090 Wien (Austria)
- Institut fuer Festkoerperforschung, Forschungszentrum Juelich, D-52425 Juelich (Germany)
We report {ital ab initio} calculations for the electronic structure of the Nowotny chimney-ladder silicide Ru{sub 2}Si{sub 3} in the orthorhombic low-temperature phase. We find Ru{sub 2}Si{sub 3} to be a semiconductor with a direct band gap of about 0.45 eV. Since this gap is a p-d gap, the oscillator strength for a direct transition is expected to be of sizable magnitude. Also, the calculated effective masses of hole and electron states suggest that Ru{sub 2}Si{sub 3} is a very promising material for various applications in semiconductor technology. The electronic structure is controlled by the hybridization of Si p states with Ru d states and shows similarities to the group-IV transition-metal disilicides (CrSi{sub 2}, MoSi{sub 2}, WSi{sub 2}) and to transition-metal-rich silicides. The calculations are based on the density-functional theory in local-density approximation and are performed by means of the full-potential linearized-augmented-plane-wave method. {copyright} {ital 1997} {ital The American Physical Society}
- OSTI ID:
- 530953
- Journal Information:
- Physical Review, B: Condensed Matter, Vol. 55, Issue 11; Other Information: PBD: Mar 1997
- Country of Publication:
- United States
- Language:
- English
Similar Records
Bonding in the molybdenum silicides
Twisting phonons in complex crystals with quasi-one-dimensional substructures [Twisting Phonons in Higher Manganese Silicides with a Complex Nowotny Chimney Ladder Structure]