Quasiparticle energies and optical response of RbTiOPO4 and KTiOAsO4 | Zendy

S. Neufeld | Zendy; Arno Schindlmayr | Zendy; W. G. Schmidt | Zendy

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Quasiparticle energies and optical response of RbTiOPO₄ and KTiOAsO₄

Author(s) -

S. Neufeld,

Arno Schindlmayr,

W. G. Schmidt

Publication year - 2021

Publication title -

journal of physics materials

Language(s) - English

Resource type - Journals

ISSN - 2515-7639

DOI - 10.1088/2515-7639/ac3384

Subject(s) - quasiparticle , exciton , gw approximation , perturbation theory (quantum mechanics) , binding energy , density functional theory , atomic physics , physics , electronic band structure , condensed matter physics , dielectric , rubidium , absorption (acoustics) , chemistry , potassium , quantum mechanics , superconductivity , optics , organic chemistry

Many-body perturbation theory based on density-functional theory calculations is used to determine the quasiparticle band structures and the dielectric functions of the isomorphic ferroelectrics rubidium titanyl phosphate (RbTiOPO 4 ) and potassium titanyl arsenide (KTiOAsO 4 ). Self-energy corrections of more than 2 eV are found to widen the transport band gaps of both materials considerably to 5.3 and 5.2 eV, respectively. At the same time, both materials are characterized by strong exciton binding energies of 1.4 and 1.5 eV, respectively. The solution of the Bethe–Salpeter equation based on the quasiparticle energies results in onsets of the optical absorption within the range of the measured data.

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