Tuning and understanding optical behavior in antizeolite borates: The critical role of lattice dynamics
Inerbaev T.M. Sagatov N.E. Bekker T.B.
1 December 2025Institute of Physics
Physica Scripta
2025#100Issue 12
We present a comprehensive first-principles study of the structural, electronic, and optical properties of [PO4]3--substituted antizeolite borate materials based on the antizeolite borate crystal lattice. The substituted structures are found to be both mechanically and dynamically stable, as confirmed by compliance with Born stability criteria and ab initio molecular dynamics simulations up to 1200 K, with no bond rupture or atomic diffusion observed. The static DFT calculations show that [PO4]3- substitution slightly affects the optical absorption. However, finite-temperature effects revealed by molecular dynamics at 300 K dramatically alter the optical response: thermal lattice motion reduces symmetry, enhances oscillator strengths, and induces a red shift in absorption for [PO4]3- modified structures. In contrast, the oscillator strength in pristine antizeolite borate is strongly suppressed at finite temperature, explaining the accuracy of static calculations. Our results demonstrate that while [PO4]3- substitution has minimal impact on the static electronic structure, lattice vibrations at room temperature play a decisive role in shaping the optical properties, highlighting the importance of dynamic effects in the design and interpretation of spectroscopic behavior in complex borate materials.
antizeolite borates , LBBF , molecular dynamics , optical properties , phosphate doping
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Vernadsky Institute of Geochemistry and Analytical Chemistry RAS, Moscow, 119991, Russian Federation
Institute of Physical and Technical Sciences, L. N. Gumilyov Eurasian National University, Astana, 010000, Kazakhstan
Sobolev Institute of Geology and Mineralogy, Siberian Branch, Russian Academy of Sciences, Novosibirsk, 630090, Russian Federation
Novosibirsk State University, Novosibirsk, 630090, Russian Federation
Novosibirsk State University of Architecture, Design and Arts (NSUADA), Novosibirsk, 630099, Russian Federation
Vernadsky Institute of Geochemistry and Analytical Chemistry RAS
Institute of Physical and Technical Sciences
Sobolev Institute of Geology and Mineralogy
Novosibirsk State University
Novosibirsk State University of Architecture
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