Study ab-initio of the stability of the structural and electronic properties of Bi1-xMgxO
DOI:
https://doi.org/10.15332/iteckne.v11i1.530Keywords:
Ab initio, BiMgO and transition phaseAbstract
Using the method in first-principles, we have investigated the structural and electronic properties of the compound Bi1-xMgxO with concentrations varying of 0%, 25%, 50%, 75% and 100% x of bismuth in the phase NaCl.We have used the Full Potential Linearized Augmented Plane Wave Method (FP-LAPW). The exchange and correlation effects are treated using the Generalized Gradient Approximation (GGA) as it is implemented in the Perdew - Burke- Ernzerhof- method [1].
Downloads
References
J. P. Perdew, K. Burke, M. Ermzerhof, “Generalized gradient approximation made simple,” in Phys. Rev. Lett, vol. 77, no. 18, pp. 3865-3868, 1996.
M. Kammler y M. Horn-von Hoegen, “Low energy electron diffraction of epitaxial growth of bismuth on Si (111),” in Surface Science, vol. 576, no. 1, pp. 56 -60, 2005,
Leonitie, M.Caraman, M.Alexe, C.Harnagea. “Strucutural and optical characteristics of bismuth oxide thin fi lms,” in Surface Science, vol. 507, pp. 480-485, 2002.
Jhon E, Jaffe, James A, Snyder, Zijing Lin, and Anthony C. Hess, “LDA and GGA calculations for high-pressure phase transitions in ZnO and MgO,” in Phys. Rev. B, vol. 62, no. 3, pp. 1660-1665, 2000.
H. Baltache, R. Khenata, M. Sahnoun, M. Driz, B. Abbar, B. Bouhafs, “Full potential calculation of structural, electronic and elastic properties of alkaline earth oxides MgO, CaO and SrO,” in Physica B: Condened Matter, vol. 334, no. 1, pp. 334-342, 2004.
Yun-Dong Guo, Xin- Lu Cheng, Li – Ping Zhou, Zi -Jiang Liu, Xaing -Dong Yang, “First-principles calculation of elastic and thermodynamic properties of MgO and SrO under high pressure,” in Physica B, vol. 373, no. 2, pp. 334–340, 2006.
R. González, J del C. Otalora, C.A. Parra, J. A. Rodriguez M, “Propiedades estructurales y electrónicas del MgO a alta presión,” en Revista Colombiana de Física, vol. 4, no. 3, pp. 630 – 633, 2009.
Jian–Zhou Zhao, Lai–Yu Lu, Xiang–Rong Chen, Yu–Lin Bai, “First-principles for elastic properties of the rocksalt structure MgO,” in Physica B: Condensed Matter, vol. 387, no. 1, pp. 245-249, 2007.
Seifollah Jalili, Roya Majidi, “The effect of impurities on the electronic properties of MgO,” in Physica B: Condensed Matter, vol. 403, no. 19, pp. 3522–3526, 2008.
T.S. Duffy, R.J. Hemley, H.K. Mao, “Equation of state and shear strength at multimegabar pressures: magnesium oxide to 227 GPa,” in Phys. Rev. Lett., vol.74, no. 8, pp. 1371-174, 1995.
M.T.S. Bukowinski, “First principles equations of state of MgO and CaO,” in Geophys. Res. Lett., vol. 12, no. 8, pp. 536-539, 1985.
K.J. Chang, M.L. Cohen, “High-pressure behavior of MgO: Structural and electronic properties,” in Phys. Rev. B, vol. 30, no. 8, pp. 4774, 1984.
M. Sgroi, C. Pisani, M. Busso, “Ab initio density simulation of structural and electronic properties of MgO ultra-thin layers of the (001) Ag surface,” in Thin Solid Films, vol. 400, no. 1, pp. 64-70, 2001.
S. Jalili, R. Majidi, “The effect of impurities on the electronic properties of MgO,” in Physica B: Condensed Matter, vol. 403, no. 19, pp. 3522-3526, 2008.
P. Blaha, K. Schwarz, and J. Luitz, “WIEN97, a full potential linearized augmented plane wave package for calculating crystal properties,” in Vienna University of Technology, Vienna, Austria, 1999.
F. D. Murnaghan, “On the theory of the tension of an elastic cylinder,” in Proc. Natl. Acad. Sci, vol. 30, no. 12, pp. 382-384, 1944.
Downloads
Published
How to Cite
Issue
Section
License
La revista ITECKNE se encuentra registrada bajo una licencia de Creative Commons Reconocimiento-NoComercial 4.0 Internacional Por lo tanto, esta obra se puede reproducir, distribuir y comunicar públicamente, siempre que se reconozca el nombre de los autores y a la Universidad Santo Tomás. Se permite citar, adaptar, transformar, autoarchivar, republicar y crear a partir del material, siempre que se reconozca adecuadamente la autoría, se proporcione un enlace a la obra original y se indique si se han realizado cambios.
La Revista ITECKNE no retiene los derechos sobre las obras publicadas y los contenidos son responsabilidad exclusiva de los autores, quienes conservan sus derechos morales, intelectuales, de privacidad y publicidad. Sin embargo esta facultada para editar, publicar, reproducir y distribuir tanto en medios impresos como digitales, además de incluir el artículo en índices internacionales y/o bases de datos, de igual manera, se faculta a la editorial para utilizar las imágenes, tablas y/o cualquier material gráfico presentado en el artículo para el diseño de carátulas o posters de la misma revista.
