An ab-initio study of strongly correlated system FeSeCl7

This study investigates the electronic and magnetic properties of the quantum halide FeSeCl7 using first-principles calculations. We performed density functional theory (DFT) calculations with both the Perdew-Burke-Ernzerhof (PBE) functional and the DFT+U method, incorporating a Hubbard U parameter...

Full description

Autores:

Montoya Rojas, Juan Pablo

Tipo de recurso:

Trabajo de grado de pregrado

Fecha de publicación:

2025

Institución:

Universidad de Antioquia

Repositorio:

Repositorio UdeA

Idioma:

eng

OAI Identifier:

oai:bibliotecadigital.udea.edu.co:10495/46029

Acceso en línea:

https://hdl.handle.net/10495/46029

Palabra clave:

Density functionals
Funcionales de densidad
Electronic structure
Estructura electrónica
Magnetism
Magnetismo
Transition metal compounds
Compuestos de metales de transición
Quantum chemistry
Química cuántica
FeSeCl7
Strongly correlated system
Quantum materials
http://id.loc.gov/authorities/subjects/sh85036851
http://id.loc.gov/authorities/subjects/sh85042372
http://id.loc.gov/authorities/subjects/sh85079759
http://id.loc.gov/authorities/subjects/sh85136949
http://id.loc.gov/authorities/subjects/sh85109456

Rights

openAccess

License

http://creativecommons.org/licenses/by-nc-sa/4.0/