Author(s)
Mohammed Ameri,
Amina Touia,
Houari Khachai,
Zoubir Mahdjoub,
Mohamed Zoheir Chekroun,
Amel Slamani

Affiliation(s)

Department of Physics, Faculty of Sciences, University Djillali Liabes, Sidi-Bel-Abbés, Algeria.

Laboratory of Communication Networks, Architecture and Multimedia, Sidi-Bel-Abbès University, Sidi-Bel-Abbès, Algeria.

Department of Physics, Faculty of Sciences, University Djillali Liabes, Sidi-Bel-Abbés, Algeria.

Laboratory of Communication Networks, Architecture and Multimedia, Sidi-Bel-Abbès University, Sidi-Bel-Abbès, Algeria.

ABSTRACT

First-principles calculations have been used to study the structural and electronic properties of BaS_{1–x}Se_{x} ternary alloy using full-potential muffin-tin orbital’s (FP-LMTO) method within density functional theory (DFT). In this approach, the local-density approximation (LDA) and generalized gradient approximation (GGA) are used for the exchange-correlation (XC) potential. The effect of composition on lattice parameter, bulk modulus, band gap and effective mass was investigated. The deviations of the lattice constant from Vegard’s law and the bulk modulus from linear concentration depend- ence were observed for BaS_{1–x}Se_{x} alloy. The microscopic origins of bowing parameter were explained using approach of Zunger and co-workers. Accordance is found from the comparison of our results with other experimental and theo- retical calculations.

First-principles calculations have been used to study the structural and electronic properties of BaS

Cite this paper

M. Ameri, A. Touia, H. Khachai, Z. Mahdjoub, M. Chekroun and A. Slamani, "*Ab Initio* Study of Structural and Electronic Properties of Barium Chalcogenide Alloys," *Materials Sciences and Applications*, Vol. 3 No. 9, 2012, pp. 612-618. doi: 10.4236/msa.2012.39088.

M. Ameri, A. Touia, H. Khachai, Z. Mahdjoub, M. Chekroun and A. Slamani, "

References

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[16] F. D. Murnaghan, “The Compressibility of Media under Extreme Pressures,” Proceedings of the National Academy of Sciences of United States of America, Vol. 30, 1944, pp. 244-247. doi:10.1073/pnas.30.9.244

[17] Z. B. Feng, H. Q. Hu, S. X. Cui and W. J. Wang, “Electronic Structure Calculations for BaSxSe1?x Alloys,” Physica B, Vol. 404, 2009, pp. 2107-2110.doi:10.1016/j.physb.2008.11.201

[18] G. Q. Lin, H. Gong and P. Wu, “Electronic Properties of Barium Chalcogenides from First-Principles Calculations: Tailoring Wide-Band-Gap II-VI Semiconductors,” Physical Review B, Vol. 71, No. 8, 2005, Article ID: 085203.

[19] S. H. Wei and H. Krakauer, “Local-Density-Functional Calculation of the Pressure-Induced Metallization of BaSe and BaTe,” Physical Review Letters, Vol, 55, No, 11, 1985, pp. 1200-1203.

[20] S. Yamaoka, O. Shimomuro, H. Nakasawa and O. Fukunaga, “Pressure-Induced Phase Transformation in BaS,” Solide State Communications, Vol. 33, No. 1, 1980, pp. 87-89.

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[22] B. Jobst, D. Hommel, U. Lunz, T. Gerharda and G. Landwehr, “E0 Band-Gap Energy and Lattice Constant of Ternary Zn1?xMgxSe as Functions of Composition,” Applied Physics Letters, Vol. 69, No. 1, 1996, pp. 97-100.doi:10.1063/1.118132

[23] F. El Haj Hassan and H. Akdarzadeh, “First-Principles Investigation of BNxP1?x, BNxAs1?x and BPxAs1?x Ternary Alloys,” Materials Science and Engineering, Vol. 121, No. 1-2, 2005, pp. 171-178. doi:10.1016/j.mseb.2005.03.019

[24] S. Drablia, H. Meradji, S. Ghemid, G. Nouet and F. El Haj Hassan, “First Principles Investigation of Barium Chalcogenide Ternary Alloys: Gap Bowing,” Computational Materials Science, Vol. 46, No. 2, 2009, pp. 376- 382. doi:10.1016/j.commatsci.2009.03.013

[25] A. Bouhemadou, et al., “Electronic Properties: Band Gap,” Computational Materials Science, Vol. 38, No. 2, 2006, pp. 263-270. doi:10.1016/j.commatsci.2006.03.001

[26] R. J. Zolweg, Physical Review, Vol. 11, 1958, p. 113.

[27] G. A. Saum and E. B. Hensley, “Fundamental Optical Absorption in the IIA-VIB Compounds,” Physical Review, Vol. 113, No. 4, 1959, pp. 1019-1022.doi:10.1103/PhysRev.113.1019

[28] R. Khenata, M. Sahnoun, H. Baltache, M. Rérat, D. Rached, M. Driz and B. Bouhafs, “Structural, Electronic, Elastic and High-Pressure Properties of Some Alkaline-Earth Chalcogenides: An ab Initio Study,” Physica B, Vol. 371, 2006, pp. 12-19.

[29] P. Dufek, P. Blaha and K. Schwarz, “Applications de Engel et le Rapprochement de Vosko Gradient Généralisé Dans les Solides,” Physical Review B, Vol. 50, No. 11, 1994, pp. 7279-7283.

[30] G. B. Bachelet and N. E. Christensen, “Relativistic and Core-Relaxation Effects on the Energy Bands of Gallium Arsenide and Germanium,” Physical Review B, Vol. 31, No. 2, 1985, pp. 879-887.

[31] G. Onida, L. Reining and A. Rubio, “Electronic Excitations: Density-Functional versus Many-Body Green’s- Function Approaches,” Reviews of Modern Physics, Vol. 74, 2002, pp. 601-659. doi:10.1103/RevModPhys.74.601

[32] O. Zakharov, A. Rubio, X. Blase, M. L. Cohen and S. G. Louie, “Quasiparticle Band Structures of Six II-VI Com- pounds: ZnS, ZnSe, ZnTe, CdS, CdSe, and CdTe,” Physical Review B, Vol. 50, No. 15, 1994, pp. 10780-10787.doi:10.1103/PhysRevB.50.10780

[1] M. A. Haase, J. Qiu, J. M. DePuydt and H. Cheng, “Blue-Green Laser Diodes,” Applied Physics Letters, Vol. 59, No. 11, 1991, pp. 1272-1274. doi:10.1063/1.105472

[2] K. Syassen, N. E. Christensen, H. Winzen, K. Fischer and J. Evers, “Optical Response and Band-Structure Calculations of Alkaline-Earth Tellurides under Pressure,” Physical Review B, Vol. 35, No. 8, 1987, pp. 4052-4059.doi:10.1103/PhysRevB.35.4052

[3] G. Kalpana, B. Palanivel and M. Rajagopalan, “Electronic Structure and Structural Phase Stability in BaS, BaSe, and BaTe,” Physical Review B, Vol. 50, No. 17, 1994, pp. 12318-12325. doi:10.1103/PhysRevB.50.12318

[4] T. Y. Lv, D. Y. Chen and M. C. Huang, “Quasiparticle Band Structures of BaO and BaS,” Journal of Applied Physics, Vol. 100, No. 8, 2006, Article ID: 086103.

[5] Y. Kaneko and T. Koda, “New developments in IIa-VIb (Alkaline-Earth Chalcogenide) Binary Semiconductors,” Journal of Crystal Growth, Vol. 86, No. 1-4, 1988, pp. 72-78.

[6] A. E. Carlsson and J. W. Wilkins, “Band-Overlap Metallization of BaS, BaSe, and BaTe,” Physical Review B, Vol. 29, No. 10, 1984, pp. 5836-5839.doi:10.1103/PhysRevB.29.5836

[7] Y. M. Kapoor and E. B. Hensley, “Jahn-Teller Effect on F Centers in Barium Sulfide,” Physical Review B, Vol. 23, No. 10, 1981, pp. 5581-5589.doi:10.1103/PhysRevB.23.5581

[8] A. Pourghazi and M. Dadsetani, “Electronic and Optical Properties of BaTe, BaSe and BaS from First Principles,” Physica B: Condensed Matter, Vol. 370, No. 1-4, 2005, pp. 35-45. doi:10.1016/j.physb.2005.08.032

[9] J. E. Bernard and A. Zunger, “Optical Bowing in Zinc Chalcogenide Semiconductor Alloys,” Physical Review B, Vol. 34, No. 8, 1986, pp. 5992-5995. doi:10.1103/PhysRevB.34.5992

[10] S. Savrasov and D. Savrasov, “Full-Potential Linear Muffin-Tin Orbital Method for Calculating Total Energies and Forces,” Physical Review B, Vol. 46, No. 19, 1992, pp. 12181-12195. doi:10.1103/PhysRevB.46.12181

[11] W. Kohn and L. J. Sham, “Self-Consistent Equations Including Exchange and Correlation Effects,” Physical Review A, Vol. 140, No. 4, 1965, pp. A1133-A113.

[12] S. Y. Savrasov, “Program LMTART for Electronic Structure Calculations,” Zeitschrift für Kristallogr, Vol. 220, 2005, pp. 555-557. doi:10.1524/zkri.220.5.555.65067

[13] J. P. Perdew and Y. Wang, “Accurate and Simple Analytic Representation of the Electron-Gas Correlation Energy,” Physical Review A, Vol. 45, No. 13, 1992, pp. 13244-13249.

[14] J. P. Perdew, S. Burke and M. Ernzerhof, “Generalized Gradient Approximation Made Simple,” Physical Review Letters, Vol. 77, No. 18, 1996, pp. 3865-3868.doi:10.1103/PhysRevLett.77.3865

[15] P. Blochl, O. Jepsen and O. K. Andersen, “Improved Tetrahedron Method for Brillouin-Zone Integrations,” Physical Review B, Vol. 49, No. 23, 1994, pp. 16223- 16233. doi:10.1103/PhysRevB.49.16223

[16] F. D. Murnaghan, “The Compressibility of Media under Extreme Pressures,” Proceedings of the National Academy of Sciences of United States of America, Vol. 30, 1944, pp. 244-247. doi:10.1073/pnas.30.9.244

[17] Z. B. Feng, H. Q. Hu, S. X. Cui and W. J. Wang, “Electronic Structure Calculations for BaSxSe1?x Alloys,” Physica B, Vol. 404, 2009, pp. 2107-2110.doi:10.1016/j.physb.2008.11.201

[18] G. Q. Lin, H. Gong and P. Wu, “Electronic Properties of Barium Chalcogenides from First-Principles Calculations: Tailoring Wide-Band-Gap II-VI Semiconductors,” Physical Review B, Vol. 71, No. 8, 2005, Article ID: 085203.

[19] S. H. Wei and H. Krakauer, “Local-Density-Functional Calculation of the Pressure-Induced Metallization of BaSe and BaTe,” Physical Review Letters, Vol, 55, No, 11, 1985, pp. 1200-1203.

[20] S. Yamaoka, O. Shimomuro, H. Nakasawa and O. Fukunaga, “Pressure-Induced Phase Transformation in BaS,” Solide State Communications, Vol. 33, No. 1, 1980, pp. 87-89.

[21] L. Vegard, “Formation of Mixed Crystals by Solid-Phase Contact,” Journal of Physics, Vol. 5, No. 5, 1921, pp. 393-395.

[22] B. Jobst, D. Hommel, U. Lunz, T. Gerharda and G. Landwehr, “E0 Band-Gap Energy and Lattice Constant of Ternary Zn1?xMgxSe as Functions of Composition,” Applied Physics Letters, Vol. 69, No. 1, 1996, pp. 97-100.doi:10.1063/1.118132

[23] F. El Haj Hassan and H. Akdarzadeh, “First-Principles Investigation of BNxP1?x, BNxAs1?x and BPxAs1?x Ternary Alloys,” Materials Science and Engineering, Vol. 121, No. 1-2, 2005, pp. 171-178. doi:10.1016/j.mseb.2005.03.019

[24] S. Drablia, H. Meradji, S. Ghemid, G. Nouet and F. El Haj Hassan, “First Principles Investigation of Barium Chalcogenide Ternary Alloys: Gap Bowing,” Computational Materials Science, Vol. 46, No. 2, 2009, pp. 376- 382. doi:10.1016/j.commatsci.2009.03.013

[25] A. Bouhemadou, et al., “Electronic Properties: Band Gap,” Computational Materials Science, Vol. 38, No. 2, 2006, pp. 263-270. doi:10.1016/j.commatsci.2006.03.001

[26] R. J. Zolweg, Physical Review, Vol. 11, 1958, p. 113.

[27] G. A. Saum and E. B. Hensley, “Fundamental Optical Absorption in the IIA-VIB Compounds,” Physical Review, Vol. 113, No. 4, 1959, pp. 1019-1022.doi:10.1103/PhysRev.113.1019

[28] R. Khenata, M. Sahnoun, H. Baltache, M. Rérat, D. Rached, M. Driz and B. Bouhafs, “Structural, Electronic, Elastic and High-Pressure Properties of Some Alkaline-Earth Chalcogenides: An ab Initio Study,” Physica B, Vol. 371, 2006, pp. 12-19.

[29] P. Dufek, P. Blaha and K. Schwarz, “Applications de Engel et le Rapprochement de Vosko Gradient Généralisé Dans les Solides,” Physical Review B, Vol. 50, No. 11, 1994, pp. 7279-7283.

[30] G. B. Bachelet and N. E. Christensen, “Relativistic and Core-Relaxation Effects on the Energy Bands of Gallium Arsenide and Germanium,” Physical Review B, Vol. 31, No. 2, 1985, pp. 879-887.

[31] G. Onida, L. Reining and A. Rubio, “Electronic Excitations: Density-Functional versus Many-Body Green’s- Function Approaches,” Reviews of Modern Physics, Vol. 74, 2002, pp. 601-659. doi:10.1103/RevModPhys.74.601

[32] O. Zakharov, A. Rubio, X. Blase, M. L. Cohen and S. G. Louie, “Quasiparticle Band Structures of Six II-VI Com- pounds: ZnS, ZnSe, ZnTe, CdS, CdSe, and CdTe,” Physical Review B, Vol. 50, No. 15, 1994, pp. 10780-10787.doi:10.1103/PhysRevB.50.10780