Exploring Symmetry-Independent Configurations in KTa0.5Nb0.5O3 Solid Solutions: A First-Principles, QTAIM, and AIMD Approach
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DOI: 10.1021/acsomega.5c08252
Abstract: Potassium tantaloniobate (KTN) is a lead-free perovskite solid solution with promising electro-optic, ferroelectric, and dielectric applications. Here, we present a systematic first-principles study of KTa0.5Nb0.5O3, exploring all 21 symmetry-independent configurations (SICs) in 2 × 2… read more here.
Keywords: 5nb0 5o3; exploring symmetry; kta0 5nb0; symmetry independent ... See more keywords