First-principles band-structure calculation of yttrium oxysulfide
- 15 April 1998
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 57 (15), 8939-8944
- https://doi.org/10.1103/physrevb.57.8939
Abstract
The electronic structure of yttrium oxysulfide is investigated using first-principles pseudopotential calculations by means of the local-density approximation within density-functional theory. It is found that (i) the material is an indirect band-gap semiconductor, (ii) the calculated bulk modulus (142 GPa) is between the one of yttrium oxide and that of yttrium sulfide, (iii) the top of the valence bands shows anisotropic behavior, and (iv) substantial covalent bonds between Y and O and less covalent bonds between Y and S coexist in the material.
Keywords
This publication has 18 references indexed in Scilit:
- Luminescent MaterialsPublished by Springer Science and Business Media LLC ,1994
- Efficient pseudopotentials for plane-wave calculationsPhysical Review B, 1991
- Efficacious Form for Model PseudopotentialsPhysical Review Letters, 1982
- Electronic structure and X-ray emission spectra of YS in comparison with NbCJournal of Physics F: Metal Physics, 1980
- Photoconductivity and luminescence in lanthanum oxysulfideApplied Physics Letters, 1972
- Growth and Properties of Lanthanum Oxysulfide CrystalsJournal of Applied Physics, 1971
- Dissociation of Charge-Transfer State in S and S into and a Free HolePhysical Review B, 1971
- Properties of Some Selected Europium-Activated Red PhosphorsJournal of the Electrochemical Society, 1969
- Self-Consistent Equations Including Exchange and Correlation EffectsPhysical Review B, 1965
- Inhomogeneous Electron GasPhysical Review B, 1964