Pressure-Dependence of TiS(2) and TiSe(2) Bandstructures.
Abstract
The bandstructures of the layer compounds lT-TiS2 and lT-TiSe2 have been calculated within the local density approximation using the self-consistent LAPW method. Both compounds are found to be semimetals with r -L overlaps of 0.24 and 0.55 eV, respectively. The positioning and occupation of the bands near the Fermi level are not consistent with the carrier densities determined from Hall measurements; however agreement is obtained when the overlap is decreased by about 0.25 eV. Calculations performed with contracted lattice constants reproduce qualitatively the same trends in Hall coefficients as observed experimentally. However, quantitative agreement can not be obtained without an overlap decrease of about 0.25 eV - indicating that TiSe2 is a semimetal and TiS2 a semiconductor.
Document Details
- Document Type
- Technical Report
- Publication Date
- Feb 22, 1985
- Accession Number
- ADA151200
Entities
People
- A. M. Woolley
- C. Umrigar
- G. A. Benesh
Organizations
- Cornell Laboratory of Atomic and Solid State Physics