Potassium titanyl phosphate Z- and Y-cut surfaces from density-functional theory
| Autor: | Adriana Bocchini, Wolf Gero Schmidt, Sergej Neufeld |
|---|---|
| Rok vydání: | 2021 |
| Předmět: |
Materials science
Physics and Astronomy (miscellaneous) Band gap Potassium titanyl phosphate 02 engineering and technology 021001 nanoscience & nanotechnology 01 natural sciences Molecular physics chemistry.chemical_compound chemistry Electric field 0103 physical sciences General Materials Science Surface phase Density functional theory 010306 general physics 0210 nano-technology Stoichiometry Electronic properties Surface states |
| Zdroj: | Physical Review Materials. 5 |
| ISSN: | 2475-9953 |
| Popis: | While potassium titanyl phosphate (KTP) is widely used for various optics applications, essentially nothing is known about its surfaces and electronic properties. Here the ground-state atomic structures of KTP [001] and [010] surfaces, frequently termed Z and Y cuts, respectively, have been determined using ground-state density-functional theory total-energy calculations. The calculated surface phase diagrams in dependence on the chemical potentials of the materials constituents show several stable nonstoichiometric terminations. A tendency to form oxygen-rich surfaces is observed. The ${\mathrm{Z}}^{+}$ and ${\mathrm{Z}}^{\ensuremath{-}}$ surfaces, discriminated by oppositely orientated internal electric fields, are found to differ with respect to their stoichiometry and structure. Occupied O-derived and in some cases unoccupied Ti-derived surface states appear in the lower and upper part of the bulk band gap, respectively. |
| Databáze: | OpenAIRE |
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