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Todas las bandas topológicas de todos los materiales estequiométricos no magnéticos
Maia G Vergniory1,2,3, Benjamin J Wieder4,5,6, Luis Elcoro7
1Donostia International Physics Center, 20018 Donostia-San Sebastian, Spain.
Science (New York, N.Y.)
|May 19, 2022
Resumen
Este estudio cataloga las propiedades topológicas en casi 100.000 materiales, revelando que más de la mitad poseen características topológicas en la energía de Fermi. Los hallazgos destacan la prevalencia de topología estable y frágil en materiales no magnéticos conocidos.
Área de la Ciencia:
- Física de la materia condensada
- Ciencias de los materiales
- Química Cuántica
Sus antecedentes:
- La química cuántica topológica y los indicadores basados en la simetría son herramientas clave para identificar materiales con propiedades electrónicas únicas.
- Las investigaciones anteriores se han centrado en clases de materiales o características topológicas específicas, dejando incompleta una comprensión integral de las estructuras de banda topológica.
Objetivo del estudio:
- Crear un catálogo completo y de acceso público de propiedades topológicas estables y frágiles para todas las bandas en materiales no magnéticos conocidos.
- Analizar sistemáticamente la prevalencia y la distribución de las estructuras de banda topológica en un vasto conjunto de datos de materiales.
Principales métodos:
- Utilizó química cuántica topológica e indicadores basados en simetría para analizar las estructuras de banda.
- Realizó cálculos de alto rendimiento en 96,196 entradas de la base de datos de la estructura cristalina inorgánica.
- Propiedades topológicas clasificadas para todas las bandas electrónicas, tanto dentro como fuera de la energía de Fermi.
Principales resultados:
- Desarrolló un catálogo de topología estable y frágil para todas las bandas en 96,196 materiales no magnéticos.
- Descubrió nuevos materiales topológicos y supertopológicos repetidos, incluido el bismuto romboédrico y Bi2Mg3.
- Se encontró que el 52,65% de los materiales son topológicos en la energía de Fermi, y el 87,99% contienen al menos una banda topológica.
Conclusiones:
- La topología de banda indicada por simetría de materiales no magnéticos conocidos ahora está completamente caracterizada.
- La mayoría de los materiales presentan características topológicas, lo que sugiere un amplio potencial para nuevas aplicaciones electrónicas.
- El catálogo proporciona un recurso fundamental para futuras investigaciones en el descubrimiento de materiales topológicos.
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