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DFT STUDY OF BaKN AND BaRbN PEROVSKITES: REVEALING THEIR MECHANICAL, OPTOELECTRONIC, AND MAGNETIC PROPERTIES.

The full-potential linearized augmented plane waves (FP-LAPW) method, which is based entirely on density functional theory (DFT), was used to investigate the structural, electronic, magnetic, optical, and elastic properties of BaXN (X=K, Rb). This method also employs the Perdew-Burke-Ernzerhof gener...

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Publicado en:Revista Cubana de Física Vol. 41; no. 2; pp. 103 - 113
Autores principales: BENATMANE, SAADIYA, HEZIL-ZIANE, SAMIRA
Formato: Artículo
Publicado: Universidad de La Habana Dec2024
Materias:
Poisson's ratio
Molecular physics
Atomic physics
Bulk modulus
Elasticity
Elastic constants
Acceso en línea:Ver este registro en EBSCOhost