Journalartikel
Autorenliste: Schmidt, Falko; Riefer, Arthur; Schmidt, Wolf Gero; Schindlmayr, Arno; Imlau, Mirco; Dobener, Florian; Mengel, Nils; Chatterjee, Sangam; Sanna, Simone
Jahr der Veröffentlichung: 2019
Zeitschrift: Physical Review Materials
Bandnummer: 3
Heftnummer: 5
ISSN: 2475-9953
DOI Link: https://doi.org/10.1103/PhysRevMaterials.3.054401
Verlag: American Physical Society
Abstract:
The cubic, tetragonal, and orthorhombic phase of potassium niobate (KNbO3) are studied based on density-functional theory. Starting from the relaxed atomic geometries, we analyze the influence of self-energy corrections on the electronic band structure within the GW approximation. We find that quasiparticle shifts widen the direct (indirect) band gap by 1.21 (1.44), 1.58 (1.55), and 1.67 (1.64) eV for the cubic, tetragonal, and orthorhombic phase, respectively. By solving the Bethe-Salpeter equation, we obtain the linear dielectric function with excitonic and local-field effects, which turn out to be essential for good agreement with experimental data. From our results, we extract an exciton binding energy of 0.6, 0.5, and 0.5 eV for the cubic, tetragonal, and orthorhombic phase, respectively. Furthermore, we investigate the nonlinear second-harmonic generation (SHG) both theoretically and experimentally. The frequency-dependent second-order polarization tensor of orthorhombic KNbO3 is measured for incoming photon energies between 1.2 and 1.6 eV. In addition, calculations within the independent-(quasi) particle approximation are performed for the tetragonal and orthorhombic phase. The novel experimental data are in excellent agreement with the quasiparticle calculations and resolve persistent discrepancies between earlier experimental measurements and ab initio results reported in the literature.
Zitierstile
Harvard-Zitierstil: Schmidt, F., Riefer, A., Schmidt, W., Schindlmayr, A., Imlau, M., Dobener, F., et al. (2019) Quasiparticle and excitonic effects in the optical response of KNbO3, PHYSICAL REVIEW MATERIALS, 3(5), Article 054401. https://doi.org/10.1103/PhysRevMaterials.3.054401
APA-Zitierstil: Schmidt, F., Riefer, A., Schmidt, W., Schindlmayr, A., Imlau, M., Dobener, F., Mengel, N., Chatterjee, S., & Sanna, S. (2019). Quasiparticle and excitonic effects in the optical response of KNbO3. PHYSICAL REVIEW MATERIALS. 3(5), Article 054401. https://doi.org/10.1103/PhysRevMaterials.3.054401
Schlagwörter
AB-INITIO CALCULATION; ELECTRONIC-STRUCTURE; GAP; PHOTOCATALYTIC PROPERTIES; POTASSIUM NIOBATE
