Band structure of LaPO₄

• Published in: Functional Materials
• Date: 2013
• ISSN: 1027-5495
• Main Authors: Syrotyuk, S.V., Chornodolskyy, Ya.M., Vistovskyy, V.V., Voloshinovskii, A.S., Gektin, A.V.
• Format: Article
• Language: English
• Published: НТК «Інститут монокристалів» НАН України 2013
• Subjects: Modeling and simulation
• Online Access: https://nasplib.isofts.kiev.ua/handle/123456789/120094
• Journal Title: Digital Library of Periodicals of National Academy of Sciences of Ukraine
• Cite this: Band structure of LaPO₄ / S.V. Syrotyuk, Ya.M. Chornodolskyy, V.V. Vistovskyy, A.S. Voloshinovskii, A.V. Gektin // Functional Materials. — 2013. — Т. 20, № 3. — С. 373-377. — Бібліогр.: 17 назв. — англ.

The calculations of band structure of LaPO₄ crystal of monoclinic and hexagonal lattice symmetry is performed using the PAW formalism and taking into account the strong local correlations in the PBE0 GGA approximation. The obtained results are in good agreement with the experimental ones obtained fr...