Potassium Titanyl Phosphate Z- And Y-Cut Surfaces From Density-Functional Theory
PHYSICAL REVIEW MATERIALS(2021)
摘要
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 Z(+) and Z(-) 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.
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