PROPRIEDADES ESTRUTURAIS E ELETRÔNICAS DO CAWO4
DOI:
https://doi.org/10.61164/rmnm.v5i1.3648Palabras clave:
DFT, CAWO4, Modelagem ComputacionalResumen
O tungstato de cálcio () é um material com propriedades físico-químicas excepcionais, como luminescência, tornando-o promissor para aplicações em optoeletrônica, como LEDs, e em áreas biomédicas, como sistemas de entrega de medicamentos e fotocatálise. Suas vantagens incluem baixa toxicidade, custo-benefício favorável e versatilidade, o que amplia seu potencial em diversas tecnologias. No entanto, apesar das aplicações emergentes, ainda existem lacunas teóricas no entendimento do material, as quais podem ser abordadas e enriquecidas. A Teoria do Funcional da Densidade (DFT) se mostra uma ferramenta eficiente para analisar os materiais, permitindo uma compreensão detalhada de sua estabilidade e reatividade. Neste trabalho, investigamos as propriedades estruturais e eletrônicas do tungstato de cálcio via DFT, destacando suas potenciais aplicações.
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