Properties of KNTN [1 0 0] surfaces: A first-principles study

The properties of potassium natrium tantalite niobate (KNTN) surfaces are discussed, A-site substitution with potassium tantalite niobate (KTN) and the use of Na cations to replace K ones. After geometrical structure optimization, band structure and density of states (DOS) are analyzed for KNTN [1 0 0] surface. Furthermore, we evaluate the optical and physical properties of KNTN surfaces using first-principles calculations such as dielectric function, refractive index, and energy-loss function and compare the results with KNTN bulk and KTN surfaces; there are some similar and different properties with these materials.