dor_id: 41605

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650.#.4.x: Físico Matemáticas y Ciencias de la Tierra

336.#.#.b: info:eu-repo/semantics/article

336.#.#.3: Artículo de Investigación

336.#.#.a: Artículo

351.#.#.6: https://rmf.smf.mx/ojs/rmf/index

351.#.#.b: Revista Mexicana de Física

351.#.#.a: Artículos

harvesting_group: RevistasUNAM

270.1.#.p: Revistas UNAM. Dirección General de Publicaciones y Fomento Editorial, UNAM en revistas@unam.mx

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270.#.#.d: MX

270.1.#.d: México

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883.#.#.u: http://www.revistas.unam.mx/front/

883.#.#.a: Revistas UNAM

590.#.#.a: Coordinación de Difusión Cultural

883.#.#.1: http://www.publicaciones.unam.mx/

883.#.#.q: Dirección General de Publicaciones y Fomento Editorial, UNAM

850.#.#.a: Universidad Nacional Autónoma de México

856.4.0.u: https://rmf.smf.mx/ojs/rmf/article/view/3747/3714

100.1.#.a: López Apreza, E.; Arriaga, J.; Olguín.

524.#.#.a: López Apreza, E., et al. (2010). Ab initio calculation of structural and electronic properties of AlxGa1-xN and InxGa1-xN alloys. Revista Mexicana de Física; Vol 56, No 3: 183-0. Recuperado de https://repositorio.unam.mx/contenidos/41605

245.1.0.a: Ab initio calculation of structural and electronic properties of AlxGa1-xN and InxGa1-xN alloys

502.#.#.c: Universidad Nacional Autónoma de México

561.1.#.a: Facultad de Ciencias, UNAM

264.#.0.c: 2010

264.#.1.c: 2010-01-01

653.#.#.a: Ab initio calculations; nitride semiconductor alloys

506.1.#.a: La titularidad de los derechos patrimoniales de esta obra pertenece a las instituciones editoras. Su uso se rige por una licencia Creative Commons BY-NC-ND 4.0 Internacional, https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode.es, fecha de asignación de la licencia 2010-01-01, para un uso diferente consultar al responsable jurídico del repositorio por medio de rmf@ciencias.unam.mx

884.#.#.k: https://rmf.smf.mx/ojs/rmf/article/view/3747

001.#.#.#: oai:ojs.rmf.smf.mx:article/3747

041.#.7.h: eng

520.3.#.a: Using the density functional theory (DFT) with the generalized gradient approximation (GGA), we calculated the structural and electronic properties of wurtzite AlN, GaN, InN, and their related alloys, AlxGa 1-x N and InxGa 1-x N. We have performed accurateab initio total energy calculations using the full--potential linearized augmented plane wave (FP--LAPW) method to investigate their structural and electronic properties. We found that in both alloys the fundamental parameters do not follow Vergard's law. The lattice parameters, a, c, and u, for the AlxGa 1-x N alloy are found to exhibit positive bowing parameters, while for InxGa 1-x N there is a negative bowing for the a and c parameters and a positive bowing for the internal parameter, u. We calculated as well the nearest neighbor and next nearest neighbor distances, as a function of the concentration, and we obtained a good agreement with experimental results. Furthermore, we found that for both alloys, the band gap does not follows the Vegard law. As a by--product of our electronic band structure calculations, the effective masses of the binary compounds and their alloys were calculated. All the calculated properties show good agreement with most of the previously reported results. Finally, using the frozen phonon approach, the A1(TO) mode for the different systems studied in this work was calculated. Our calculations show good agreement with experimental values reported for the binary compounds. For the ternary alloys, our calculations reproduce experimental values for AlxGa 1-x N as well as theoretical predictions for InxGa 1-x N.

773.1.#.t: Revista Mexicana de Física; Vol 56, No 3 (2010): 183-0

773.1.#.o: https://rmf.smf.mx/ojs/rmf/index

046.#.#.j: 2020-11-25 00:00:00.000000

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310.#.#.a: Bimestral

264.#.1.b: Sociedad Mexicana de Física, A.C.

758.#.#.1: https://rmf.smf.mx/ojs/rmf/index

handle: 4b6939a111d67625

harvesting_date: 2020-09-23 00:00:00.0

856.#.0.q: application/pdf

last_modified: 2020-11-27 00:00:00

license_url: https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode.es

license_type: by-nc-nd

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