Study ab-initio of the stability of the structural and electronic properties of Bi1-xMgxO
Keywords:
Ab initio, BiMgO and transition phase
Abstract
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].
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References
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[10] 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.
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[12] 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.
[13] 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.
[14] 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.
[15] 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.
[16] 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.
[2] 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,
[3] 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.
[4] 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.
[5] 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.
[6] 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.
[7] 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.
[8] 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.
[9] 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.
[10] 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.
[11] 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.
[12] 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.
[13] 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.
[14] 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.
[15] 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.
[16] 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.
Published
2014-09-17
How to Cite
Abdel Rahim-Garzón, G., Rodríguez-Martínez, J., & Moreno-Armenta, M. (2014). Study ab-initio of the stability of the structural and electronic properties of Bi1-xMgxO. ITECKNE, 11(1), 84-92. https://doi.org/https://doi.org/10.15332/iteckne.v11i1.530
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Research and Innovation Articles
