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Catálogo de materiales estequiométricos de banda plana

Nicolas Regnault^1,2, Yuanfeng Xu³, Ming-Rui Li⁴

¹Department of Physics, Princeton University, Princeton, NJ, USA. regnault@princeton.edu.

|March 31, 2022

Resumen

Los investigadores catalogaron materiales naturales con bandas electrónicas planas, cruciales para los nuevos estados cuánticos. Este descubrimiento abre nuevas vías para explorar la superconductividad no convencional y los aislantes correlacionados más allá de los sistemas de ingeniería.

Área de la Ciencia:

Física de la materia condensada
Ciencias de los materiales
Química Cuántica

Sus antecedentes:

Las bandas planas electrónicas topológicas son clave para la superconductividad no convencional y los estados aislantes correlacionados.
La investigación actual se centra principalmente en materiales de ingeniería como los sistemas de moiré, lo que limita la exploración más amplia.

Objetivo del estudio:

Identificar los materiales estequiométricos naturales que exhiben bandas planas cerca del nivel de Fermi.
Crear una base de datos completa y un motor de búsqueda para estos materiales.

Principales métodos:

Análisis de alto rendimiento de 55.206 materiales de la base de datos de la estructura cristalina inorgánica.
Utilizando datos de Química Cuántica Topológica para la estructura de bandas y la caracterización topológica.
Identificación de materiales con gráficos lineales o subrejas bipartitas como indicadores de bandas planas.

Principales resultados:

Se generó una lista curada de 2.379 materiales de banda plana de alta calidad.
Se identificaron 345 candidatos prometedores con centros de carga potencialmente no localizados.
El sitio web de la base de datos de banda plana de materiales se lanzó como un recurso para futuras investigaciones.

Conclusiones:

Los materiales naturales ofrecen una rica fuente de fenómenos de banda plana, que se extienden más allá de los sistemas de ingeniería.
La base de datos desarrollada facilita investigaciones teóricas y experimentales específicas.
Un análisis teórico adicional explica el origen de las bandas planas en materiales seleccionados.

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