Abstract
The work employs the all-electron full-potential linear augmented-plane wave method within the local-spin density approximation to determine the full set of first-order elastic constants of BeS, which have not been established experimentally. We obtain C11 = 1.87, C12 = 0.75, and C44 = 0.82 Mbar. We also calculate the bulk modulus, the cohesive energy, and we present a study of the electronic band structure, the density of states, the charge density and the pressure dependence of the main band gaps of this compound. The results obtained are compared with other calculations and good agreement is found.
Original language | English |
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Pages (from-to) | 214-220 |
Number of pages | 7 |
Journal | Physica B: Condensed Matter |
Volume | 304 |
Issue number | 1-4 |
DOIs | |
Publication status | Published - Sept 2001 |
Externally published | Yes |
Keywords
- Charge density
- Elastic constants
- Electronic properties
- FPLAPW
- Pressure coefficients
- Structural properties
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics
- Electrical and Electronic Engineering