Asian Journal of Science and Applied Technology (AJSAT)
Study of Electronic and Dielectric Properties of Magnesium Phosphide
Author : H. S. Omkar and H. R. SreepadVolume 7 No.2 July-December 2018 pp 45-46
Abstract
First-principles calculations based on Density Functional Theory have been done on Magnesium phosphide. Its cubic unit cell has been simulated. Band gap in case of this material comes out to be 0.5eV. This value is in the range exhibited by semiconducting materials. Dielectric constant and Polarizability of the material have been computed. The value of dielectric constant comes out to be 51.9 along all the three axes. The polarizability values are found to be 46.7 (Å)3 along all the three axes. Phonon modes at gamma point in the material range from 0 cm-1 to 452 cm-1.
Keywords
Magnesium phosphide, Dielectric constant, Electronic Density of States, First-principles calculations, Polarizability, Phonon modes
Full Text:
References
[1] G. Bettermann,Ullmann’sEncyclopedia of Industrial Chemistry, 7th Ed. 2008. NY, NY: John Wiley & Sons; Phosphorus Compounds, Inorganic.
[2] D.R. Lide, CRC Handbook of Chemistry and Physics, 88th Ed. 2007-2008. CRC Press, Taylor & Francis, Boca Raton, pp.4-74, 2007.
[3] R.J. Lewis, Sr. (ed) Sax’s Dangerous Properties of Industrial Materials, 11th Ed. Wiley-Interscience, Wiley & Sons, Inc. Hoboken, NJ. pp. 2268.2004.
[4] Yanmei Shi, and Bin Zhang, “Recent Advances of Transition Metal Phosphide Nanomaterials: Synthesis and Applications in Hydrogen Evolution Reaction”, Chemical Society Reviews, Vol. 45, pp.1529–1541, 2016.
[5] H.R.Sreepad, K.P.S.S. Hembram and U.V. Waghmare, “First-principles Study of Electronic and Dielectric Properties of Polyoxymethylene”, AIP Conference Proceedings, Vol. 1349, pp. 871-872, 2011.
[6] H.R.Sreepad, “First-principles study of electronic and dielectric properties of 2-azacycloheptanoneazine”, Chemical Technology: An Indian Journal, Vol.11, No.4, pp.133-137, 2016.
[7] M.C. Payne, M.P. Teter, D.C. Allan, T.A. Arias and J.D. Joannopoulas, “Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients”, Reviews of Modern Physics, Vol. 64, No. 4, pp.1045-1097, 1992.
[8] H.R.Sreepad, H.R. Ravi, Khaleel Ahmed andU.V.Waghmare, “Radiation induced changes in electronic and dielectric properties of polyoxymethylene” AIP Conference Proceedings, Vol.1447, No. 1, pp.793-794, 2013.
[9] H.R.Sreepad, “First-principles study of electronic and dielectric properties of 3-methyl- 1, 5-diphenyl-4,5-dihydro-1H-pyrazole”, Organic Chemistry: An Indian Journal, Vol. 12, No.1, pp.1-5, 2016.
[10] European Chemicals Agency – ECHA; Trimagnesium diphosphide [Online] Available: https://echa.europa.eu/ information-on-chemicals/ cl-inventory-database/-/discli/details/67290
[11] EU Pesticides Database; Magnesium phosphide http://ec.europa. eu/food/plant/pesticides/eu-pesticides-database/public/?event= activesubstance.detail&language=EN&selectedID=1524
[12] PubChem;[Online] Available: https://pubchem.ncbi.nlm.nih.gov
[13] [Online] Available: http://en.wikipedia.org/wiki/ Molecular_ modelling.
[14] S. Baroni, S.A.DalCorso, P.DeGironcoli and Gianozzi, [Online] Available: http://www.pwscf.org
[15] J.P. Perdew and A. Zunger, “Self-Interaction Correction to Density-Functional Approximations for Many-Electron Systems”, Physical Review B, Vol. 23, pp.5048-5079, 1981.
[16] D.Vanderbilt, “Soft self-consistent pseudopotentials in generalized eigenvalue formalism”, Physical Review B,Vol. 41, pp.7892–7895, 1990.
[17] H.J. Monkhorst and J.D. Pack,“Special Points for Brillouin-Zone Integrations,” Physical Review B, Vol. 13, No. 12, pp. 5188-5192,1976.
[18] M.A.Methfessel and Paxton, “High-precision sampling for Brillouin-zone integration in metals”,Physical Review B,Vol. 40, pp.3616 – 3621,1989.
[19] [Online] Available: http://avogadro.openmolecules.net/wiki/
[20] L.Passerini “Crystal Structure of Magnesium phosphide”,GazzettaChimicaItaliana, Vol.58, pp.655 – 664,1928.
[21] A. Kokalj, “Computer graphics and graphical user interfaces as tools in simulations of matter at the atomic scale,” Computational Materials Science, Vol.28, pp155-168, 2003: [Online] Available: http://www.xcrysden.org/.
[22] H.R.Sreepad, “Structure simulation and study of electronic and dielectricproperties of two derivatives of benzamide”,Molecular CrystalsandLiquid Crystals, Vol.625, No.1, pp.195-201.2016.
[23] H.R.Sreepad, “First-principles study of fluorination of azobenzene”, Molecular Crystals and Liquid Crystals, Vol.634, pp.91- 96, 2016.
[24] Ioffe database [Online] Available: http://www.ioffe.ru/SVA/NSM/ Semicond/
[25] O.SafaKasap and Peter Capper, Springer handbook of electronic and photonic materials.Springer.pp.54, 327, 2006.ISBN0-387-26059-5.