ArticleRSC advances2026
Barium titanate-based perovskites for multifunctional applications: comprehensive computational and experimental insights into electronic, thermoelectric, phonon dispersion and optical characteristics.
Article in RSC advances, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
Barium titanate is a renowned ferroelectric material with a perovskite structure. This comprehensive study explores various properties of these perovskites for widespread applications. Density functional theory calculations were performed to predict the influence of Mg on different parameters. Uniform thin films of these materials were grown in a phase-pure form for experimental investigations. Crystallographic analysis confirmed a cubic phase perovskite structure in these compositions. The morphological analysis of the pure composition demonstrated aggregated, randomly scattered grains, which were strategically altered upon Mg doping. Distinct orbital contributions of the Ba-p, O-p, Ti-d, and Mg-s states were depicted in the Mg-doped compositions. Introduction of Mg effectively tuned the thermoelectric response of the BaTiO
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