- PII
- 10.31857/S0044451024090104-1
- DOI
- 10.31857/S0044451024090104
- Publication type
- Article
- Status
- Published
- Authors
- Volume/ Edition
- Volume 166 / Issue number 3
- Pages
- 403-408
- Abstract
- The features of the formation of the semiconducting state in oxysulfostibnites of the rare earth metals DySbS2O, HoSbS2O and ErSbS2O are investigated. Theoretical calculations performed using the GGA+U method, taking into account electronic correlations in the 4f-shell of rare earth elements. It is demonstrated that three compounds DySbS2O, HoSbS2O and ErSbS2O are semiconductors with a small direct gap of 0.06, 0.10 and 0.09 eV for DySbS2O, HoSbS2O and ErSbS2O, respectively, at a high- symmety point X. For the first time, it was found that for the formation of a band gap in oxysulfostibnites of rare earth metals, it is important both to optimize the crystal structure and to take into account the spin-orbit interaction. Oxysulfostibnites of rare earth metals, like their layered structural analogues oxysulfides, due to their properties can find wide application in biomedicine, photoluminescence and other fields.
- Keywords
- Date of publication
- 16.09.2025
- Year of publication
- 2025
- Number of purchasers
- 0
- Views
- 63
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