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KFM: Fachverband Kristalline Festkörper und deren Mikrostruktur

KFM 15: Postersession KFM

KFM 15.26: Poster

Donnerstag, 19. März 2020, 16:00–18:30, P2/1OG

KTP Z- and Y-cut surface structures calculated from first-principles — •Sergej Neufeld and Wolf Gero Schmidt — Lehrstuhl für Theoretische Materialphysik, Universität Paderborn, 33095 Paderborn, Germany

Potassium titanyl phosphate (KTiOPO4, KTP) is an important nonlinear optical material with a wide range of applications that profit from its large transparency range, large second harmonic generation (SHG) coefficient and excellent thermal stability [1]. Previous theoretical studies mainly focus on its electronic and optical bulk properties [2] as well as on the influence of point defects and non-stoichiometries on its properties [3]. Essentially nothing is known about the atomic structure of the KTP surfaces and their electronic structure. The present study aims to fill that gap. Ab initio thermodynamics based on density-functional theory is used to determine the most stable Z- and Y-cut surfaces. A strong tendency to form stoichiometric bulk-cut surfaces is found for both surface orientations. A detailed analysis on the spatial and energetic characteristics of the surface states is provided.

[1] M. Roth, Springer Handbook of Crystal Growth, pp. 691-723 (2010)

[2] S. Neufeld et al., J. Phys.: Matter. 2, 045003 (2019)

[3] A. Bocchini, J. Phys.: Condens. Matter 31, 385401 (2019)