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...
| Published in: | Revista Cubana de Física Vol. 41; no. 2; pp. 103 - 113 |
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| Main Authors: | , |
| Format: | Article |
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Universidad de La Habana
Dec2024
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| fields | @attributes: recordID: 1 pdfLink: plink: https://search.ebscohost.com/login.aspx?direct=true&db=lth&AN=184486924&site=ehost-live header: @attributes: shortDbName: lth uiTerm: 184486924 longDbName: MedicLatina uiTag: AN controlInfo: bkinfo: jinfo: jid: 02539268 UEW jtl: Revista Cubana de Física issn: 02539268 maglogo: N pubinfo: dt: Dec2024 vid: 41 iid: 2 pid: 21208 pub: Universidad de La Habana artinfo: ui: 184486924 ppf: 103 ppct: 10 formats: fmt: @attributes: type: P size: 1.8MB tig: atl: DFT STUDY OF BaKN AND BaRbN PEROVSKITES: REVEALING THEIR MECHANICAL, OPTOELECTRONIC, AND MAGNETIC PROPERTIES. aug: au: BENATMANE, SAADIYA HEZIL-ZIANE, SAMIRA affil: Faculty of Sciences and Technology, Department of Science and Technology, BP227 Abdelhamid Ibn Badis University, 27000, Mostaganem, Algeria Laboratory of Modelling and Simulation of Materials Science, Djillali Liabès University of Sidi Bel-Abbès, 22000, Sidi Bel-Abbes, Algeria su: Poisson's ratio Molecular physics Atomic physics Bulk modulus Elasticity Elastic constants sug: subj: Poisson's ratio Molecular physics Atomic physics Bulk modulus Elasticity Elastic constants keyword: Density-functional theory atomic and molecular physics optoelectronic and megentic properties Perovskites structural properties of materials optoelectrónicas y magnéticas Perovskitas; Mechanical propiedades estructurales de los materiales Propiedades mácanicas Teoría del funcional de densidad física atómica y molecular ab: 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 generalized gradient approximation (GGA-PBE) and a modified Beck Johnson TB-mBJ potential in the exchange correlation term. When the resulting structural properties were examined, the findings s howed that our compounds are more stable when they are configured as ferromagnetic materials. The total and partial density of state curves were used to assess the contributions of the various bands. Additionally, we discovered that the total magnetic moment is an integer of 6 μB, confirming the half-metallic nature. The mechanical stability of these compounds has been discovered. The elastic parameters are obtained, including the elastic constants, bulk modulus, anisotropy factor, Poisson's ratio, and Pugh's ratio. El método de ondas planas aumentadas linealizadas de potencial total (FP-LAPW), que se basa completamente en la teoría funcional de la densidad (DFT), se utilizó para investigar las propiedades estructurales, electrónicas, magnéticas, ópticas y elásticas de BaXN (X= K, Rb). Este método también emplea la aproximación de gradiente generalizado de Perdew-Burke-Ernzerhof (GGA-PBE) y un potencial TB-mBJ de Beck Johnson modificado en el término de correlación de intercambio. Cuando se examinaron las propiedades estructurales resultantes, los hallazgos mostraron que nuestros compuestos son más estables cuando están configurados como materiales ferromagnéticos. Se utilizaron curvas de densidad total y parcial de estados para evaluar las contribuciones de las distintas bandas. Además, descubrimos que el momento magnético total es un número entero de 6 B, lo que confirma I a naturaleza semimetálica. Se ha descubierto la estabilidad mecánica de estos compuestos. Se obtienen los parámetros elásticos, incluidas las constantes elásticas, el módulo de volumen, el factor de anisotropia, el indice de Poisson y el índice de Pugh. pubtype: Academic Journal doctype: Article src: R language: English refInfo: copyright: @attributes: flag: Y custom: Copyright of Revista Cubana de Física is the property of Universidad de La Habana and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. item: Revista Cubana de Física holder: Universidad de La Habana dt: @attributes: year: 2024 holdings: @attributes: islocal: N |
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