Skip to main content
Top
Published in: Journal of Computational Electronics 4/2018

15-09-2018

A first-principles study of the structural, elastic, electronic, vibrational, and optical properties of BaSe1−xTex

Authors: Bouhafs Khalfallah, Fatima-Zohra Driss-Khodja, Fatiha Saadaoui, Mohammed Driss-Khodja, Abdelkader Boudali, Hanifi Bendaoud, Bachir Bouhafs

Published in: Journal of Computational Electronics | Issue 4/2018

Log in

Activate our intelligent search to find suitable subject content or patents.

search-config
loading …

Abstract

The structural, elastic, electronic, vibrational, and optical properties of BaSe1−xTex alloys are investigated by means of the full-potential linearized augmented plane wave method. The exchange–correlation effects are treated with the local density approximation, as well as the GGA-PBE, GGA-PBEsol, and GGA + mBJ schemes of the generalized gradient approximation. Ternary BaSe1−xTex compounds have not yet been synthesized. Improved predictions of the structural parameters are obtained using the GGA-PBEsol approach. Calculations of the electronic and optical properties with the GGA + mBJ approach yield accurate results. Ternary BaSe1−xTex alloys are wide-band-gap semiconductors with a direct gap Γ–Γ. The upper valence band is mainly due to Se p and Te p states, while the bottom of the conduction band results essentially from Ba d states. The dielectric function, refractive index, reflectivity, absorption coefficient, and energy-loss function are calculated in the range 0–35 eV. The increase in x gives rise to a redshift of the optical spectra. BaSe1−xTex alloys exhibit reflective properties of metals in some energy ranges. The static dielectric constant ɛ1(0) and the static refractive index n0 are calculated. The investigation of the elastic and vibrational properties shows that ternary BaSe1−xTex should be mechanically and dynamically stable, elastically anisotropic, brittle, and relatively soft.

Dont have a licence yet? Then find out more about our products and how to get one now:

Springer Professional "Wirtschaft+Technik"

Online-Abonnement

Mit Springer Professional "Wirtschaft+Technik" erhalten Sie Zugriff auf:

  • über 102.000 Bücher
  • über 537 Zeitschriften

aus folgenden Fachgebieten:

  • Automobil + Motoren
  • Bauwesen + Immobilien
  • Business IT + Informatik
  • Elektrotechnik + Elektronik
  • Energie + Nachhaltigkeit
  • Finance + Banking
  • Management + Führung
  • Marketing + Vertrieb
  • Maschinenbau + Werkstoffe
  • Versicherung + Risiko

Jetzt Wissensvorsprung sichern!

Springer Professional "Technik"

Online-Abonnement

Mit Springer Professional "Technik" erhalten Sie Zugriff auf:

  • über 67.000 Bücher
  • über 390 Zeitschriften

aus folgenden Fachgebieten:

  • Automobil + Motoren
  • Bauwesen + Immobilien
  • Business IT + Informatik
  • Elektrotechnik + Elektronik
  • Energie + Nachhaltigkeit
  • Maschinenbau + Werkstoffe




 

Jetzt Wissensvorsprung sichern!

Springer Professional "Wirtschaft"

Online-Abonnement

Mit Springer Professional "Wirtschaft" erhalten Sie Zugriff auf:

  • über 67.000 Bücher
  • über 340 Zeitschriften

aus folgenden Fachgebieten:

  • Bauwesen + Immobilien
  • Business IT + Informatik
  • Finance + Banking
  • Management + Führung
  • Marketing + Vertrieb
  • Versicherung + Risiko




Jetzt Wissensvorsprung sichern!

Literature
1.
go back to reference Heng, K.L., Chua, S.J., Wu, P.: Prediction of semiconductor material properties by the properties of their constituent chemical elements. Chem. Mater. 12, 1648–1653 (2000)CrossRef Heng, K.L., Chua, S.J., Wu, P.: Prediction of semiconductor material properties by the properties of their constituent chemical elements. Chem. Mater. 12, 1648–1653 (2000)CrossRef
2.
go back to reference Bouhemadou, A., Khenata, R., Zegrar, F., Sahnoun, M., Baltache, H., Reshak, A.H.: Ab initio study of structural, electronic, elastic and high pressure properties of barium chalcogenides. Comput. Mater. Sci. 38, 263–270 (2006)CrossRef Bouhemadou, A., Khenata, R., Zegrar, F., Sahnoun, M., Baltache, H., Reshak, A.H.: Ab initio study of structural, electronic, elastic and high pressure properties of barium chalcogenides. Comput. Mater. Sci. 38, 263–270 (2006)CrossRef
3.
go back to reference Kalpana, G., Palanivel, B., Rajagopalan, M.: Electronic structure and structural phase stability in BaS, BaSe, and BaTe. Phys. Rev. B 50, 12318–12325 (1994)CrossRef Kalpana, G., Palanivel, B., Rajagopalan, M.: Electronic structure and structural phase stability in BaS, BaSe, and BaTe. Phys. Rev. B 50, 12318–12325 (1994)CrossRef
4.
go back to reference Benamrani, A., Kassali, K., Bouamama, Kh.: Pseudopotential study of barium chalcogenides under hydrostatic pressure. High Pres. Res. 30, 207–2018 (2010)CrossRef Benamrani, A., Kassali, K., Bouamama, Kh.: Pseudopotential study of barium chalcogenides under hydrostatic pressure. High Pres. Res. 30, 207–2018 (2010)CrossRef
5.
go back to reference Wei, S.-H., Krakauer, H.: Local-density-functional calculations of the pressure-induced metallization of BaSe and BaTe. Phys. Rev. Lett. 55, 1200–1203 (1985)CrossRef Wei, S.-H., Krakauer, H.: Local-density-functional calculations of the pressure-induced metallization of BaSe and BaTe. Phys. Rev. Lett. 55, 1200–1203 (1985)CrossRef
6.
go back to reference Carlsson, A.E., Wilkins, J.W.: Band-overlap metallization of BaS, BaSe, and BaTe. Phys. Rev. B 29, 5836–5839 (1984)CrossRef Carlsson, A.E., Wilkins, J.W.: Band-overlap metallization of BaS, BaSe, and BaTe. Phys. Rev. B 29, 5836–5839 (1984)CrossRef
7.
go back to reference Dadsetani, M., Pourghazi, A.: The dielectric constant of barium mono-chalcogenides and their improved band gap results. Opt. Commun. 266, 562–564 (2006)CrossRef Dadsetani, M., Pourghazi, A.: The dielectric constant of barium mono-chalcogenides and their improved band gap results. Opt. Commun. 266, 562–564 (2006)CrossRef
8.
go back to reference Feng, Z., Hu, H., Lv, Z., Cui, S.: First-principles study of electronic and optical properties of BaS, BaSe and BaTe. Cent. Eur. J. Phys. 8, 782–788 (2010)CrossRef Feng, Z., Hu, H., Lv, Z., Cui, S.: First-principles study of electronic and optical properties of BaS, BaSe and BaTe. Cent. Eur. J. Phys. 8, 782–788 (2010)CrossRef
9.
go back to reference Drablia, S., Meradji, H., Ghemid, S., Boukhris, N., Bouhafs, B., Nouet, G.: Electronic and optical properties of BaO, BaS, BaSe, BaTe and BaPo compounds under hydrostatic pressure. Mod. Phys. Lett. B 23, 3065–3079 (2009)CrossRef Drablia, S., Meradji, H., Ghemid, S., Boukhris, N., Bouhafs, B., Nouet, G.: Electronic and optical properties of BaO, BaS, BaSe, BaTe and BaPo compounds under hydrostatic pressure. Mod. Phys. Lett. B 23, 3065–3079 (2009)CrossRef
10.
go back to reference El Haj Hassan, F., Akbarzadeh, H.: First-principles elastic and bonding properties of barium chalcogenides. Comput. Mater. Sci. 38, 362–368 (2006)CrossRef El Haj Hassan, F., Akbarzadeh, H.: First-principles elastic and bonding properties of barium chalcogenides. Comput. Mater. Sci. 38, 362–368 (2006)CrossRef
11.
go back to reference Bhardwaj, P., Singh, S., Gaur, N.K.: Structural and elastic properties of barium chalcogenides (BaX, X = O, Se, Te) under high pressure. Open Physics 6, 223–229 (2008)CrossRef Bhardwaj, P., Singh, S., Gaur, N.K.: Structural and elastic properties of barium chalcogenides (BaX, X = O, Se, Te) under high pressure. Open Physics 6, 223–229 (2008)CrossRef
12.
go back to reference Tuncel, E., Colakoglu, K., Deligoz, E., Ciftci, Y.O.: A first-principles study on the structural, elastic, vibrational, and thermodynamical properties of BaX (X = S, Se, and Te). J. Phys. Chem. Solids 70, 371–378 (2009)CrossRef Tuncel, E., Colakoglu, K., Deligoz, E., Ciftci, Y.O.: A first-principles study on the structural, elastic, vibrational, and thermodynamical properties of BaX (X = S, Se, and Te). J. Phys. Chem. Solids 70, 371–378 (2009)CrossRef
13.
go back to reference Arya, B.S., Aynyas, M., Sanyal, S.P.: High pressure study of structural and elastic properties of barium chalcogenides. Indian J. Pure Appl. Phys. 46, 722–726 (2008) Arya, B.S., Aynyas, M., Sanyal, S.P.: High pressure study of structural and elastic properties of barium chalcogenides. Indian J. Pure Appl. Phys. 46, 722–726 (2008)
14.
go back to reference Rao, B.S., Sanyal, S.P.: High pressure structural phase transition in BaSe and BaTe. Phys. Status Solidi B 165, 369–375 (1991)CrossRef Rao, B.S., Sanyal, S.P.: High pressure structural phase transition in BaSe and BaTe. Phys. Status Solidi B 165, 369–375 (1991)CrossRef
15.
go back to reference Grzybowski, T.A., Ruoff, A.L.: High-pressure phase transition in BaSe. Phys. Rev. B 27, 6502–6503 (1983)CrossRef Grzybowski, T.A., Ruoff, A.L.: High-pressure phase transition in BaSe. Phys. Rev. B 27, 6502–6503 (1983)CrossRef
16.
go back to reference Grzybowski, T.A., Ruoff, A.L.: Band-overlap metallization of BaTe. Phys. Rev. Lett. 53, 489–492 (1984)CrossRef Grzybowski, T.A., Ruoff, A.L.: Band-overlap metallization of BaTe. Phys. Rev. Lett. 53, 489–492 (1984)CrossRef
17.
go back to reference Syassen, K., Christensen, N.E., Winzen, H., Fischer, K., Evers, J.: Optical response and band-structure calculations of alkaline-earth tellurides under pressure. Phys. Rev. B 35, 4052–4059 (1987)CrossRef Syassen, K., Christensen, N.E., Winzen, H., Fischer, K., Evers, J.: Optical response and band-structure calculations of alkaline-earth tellurides under pressure. Phys. Rev. B 35, 4052–4059 (1987)CrossRef
18.
go back to reference Kaneko, Y., Koda, T.: New developments in IIa–VIb (alkaline–earth chalcogenide) binary semiconductors. J. Cryst. Growth 86, 72–78 (1988)CrossRef Kaneko, Y., Koda, T.: New developments in IIa–VIb (alkaline–earth chalcogenide) binary semiconductors. J. Cryst. Growth 86, 72–78 (1988)CrossRef
19.
go back to reference Pourghazi, A., Dadsetani, M.: Electronic and optical properties of BaTe, BaSe and BaS from first principles. Phys. B 370, 35–43 (2005)CrossRef Pourghazi, A., Dadsetani, M.: Electronic and optical properties of BaTe, BaSe and BaS from first principles. Phys. B 370, 35–43 (2005)CrossRef
20.
go back to reference Gokoglu, G.: First principles study of barium chalcogenides. J. Phys. Chem. Solids 69, 2924–2927 (2008)CrossRef Gokoglu, G.: First principles study of barium chalcogenides. J. Phys. Chem. Solids 69, 2924–2927 (2008)CrossRef
21.
go back to reference Straub, G.K., Harrison, W.A.: Self-consistent tight-binding theory of elasticity in ionic solids. Phys. Rev. B 39, 10325–10330 (1989)CrossRef Straub, G.K., Harrison, W.A.: Self-consistent tight-binding theory of elasticity in ionic solids. Phys. Rev. B 39, 10325–10330 (1989)CrossRef
22.
go back to reference Kalpana, G., Palanivel, B., Rajagopalan, M.: Structural phase stability in BaSe. Phys. Status Solidi B 184, 153–157 (1994)CrossRef Kalpana, G., Palanivel, B., Rajagopalan, M.: Structural phase stability in BaSe. Phys. Status Solidi B 184, 153–157 (1994)CrossRef
23.
go back to reference Lin, G.Q., Gong, H., Wu, P.: Electronic properties of barium chalcogenides from first-principles calculations: tailoring wide-band-gap II–VI semiconductors. Phys. Rev. B 71, 085203 (2005)CrossRef Lin, G.Q., Gong, H., Wu, P.: Electronic properties of barium chalcogenides from first-principles calculations: tailoring wide-band-gap II–VI semiconductors. Phys. Rev. B 71, 085203 (2005)CrossRef
24.
go back to reference Drablia, S., Boukhris, N., Boulechfar, R., Meradji, H., Ghemid, S., Ahmed, R., Bin Omran, S., El Haj Hassan, F., Khenata, R.: Ab initio calculations of the structural, electronic, thermodynamic and thermal properties of BaSe1−xTex alloys. Phys. Scr. 92, 105701 (2017)CrossRef Drablia, S., Boukhris, N., Boulechfar, R., Meradji, H., Ghemid, S., Ahmed, R., Bin Omran, S., El Haj Hassan, F., Khenata, R.: Ab initio calculations of the structural, electronic, thermodynamic and thermal properties of BaSe1−xTex alloys. Phys. Scr. 92, 105701 (2017)CrossRef
26.
go back to reference Kohn, W., Sham, L.J.: Self-consistent equation including exchange and correlation effects. Phys. Rev. 140, A1133–A1138 (1965)MathSciNetCrossRef Kohn, W., Sham, L.J.: Self-consistent equation including exchange and correlation effects. Phys. Rev. 140, A1133–A1138 (1965)MathSciNetCrossRef
27.
go back to reference Blaha, P., Schwarz, K., Madsen, K., Kvasnicka, D., Luitz, J.: WIEN2k: an augmented plane wave plus local orbitals program for calculating crystal properties. Techn. Universität, Wien (2001) Blaha, P., Schwarz, K., Madsen, K., Kvasnicka, D., Luitz, J.: WIEN2k: an augmented plane wave plus local orbitals program for calculating crystal properties. Techn. Universität, Wien (2001)
28.
go back to reference Wang, W., Fan, H., Ye, Y.: Effect of electric field on the structure and piezoelectric properties of poly(vinylidene fluoride) studied by density functional theory. Polymer 51, 3575–3581 (2010)CrossRef Wang, W., Fan, H., Ye, Y.: Effect of electric field on the structure and piezoelectric properties of poly(vinylidene fluoride) studied by density functional theory. Polymer 51, 3575–3581 (2010)CrossRef
29.
go back to reference Liu, K., Fan, H., Ren, P., Yang, C.: Structural, electronic and optical properties of BiFeO3 studied by first-principles. J. Alloys Compd. 509, 1901–1905 (2011)CrossRef Liu, K., Fan, H., Ren, P., Yang, C.: Structural, electronic and optical properties of BiFeO3 studied by first-principles. J. Alloys Compd. 509, 1901–1905 (2011)CrossRef
30.
go back to reference Liu, X., Fan, H.-Q.: Theoretical studies on electronic structure and optical properties of Bi2WO6. Optik 158, 962–969 (2018)CrossRef Liu, X., Fan, H.-Q.: Theoretical studies on electronic structure and optical properties of Bi2WO6. Optik 158, 962–969 (2018)CrossRef
31.
go back to reference Ceperley, D.M., Alder, B.J.: Ground state of the electron gas by a stochastic method. Phys. Rev. Lett. 45, 566–569 (1980)CrossRef Ceperley, D.M., Alder, B.J.: Ground state of the electron gas by a stochastic method. Phys. Rev. Lett. 45, 566–569 (1980)CrossRef
32.
go back to reference Perdew, J.P., Zunger, A.: Self-interaction correction to density-functional approximations for many-electron systems. Phys. Rev. B 23, 5048–5079 (1981)CrossRef Perdew, J.P., Zunger, A.: Self-interaction correction to density-functional approximations for many-electron systems. Phys. Rev. B 23, 5048–5079 (1981)CrossRef
33.
go back to reference Perdew, J.P., Burke, K., Ernzerhof, M.: Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865–3868 (1996)CrossRef Perdew, J.P., Burke, K., Ernzerhof, M.: Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865–3868 (1996)CrossRef
34.
go back to reference Perdew, J.P., Ruzsinszky, A., Csonka, G.I., Vydrov, O.A., Scuseria, G.E., Constantin, L.A., Zhou, X., Burke, K.: Restoring the density-gradient expansion for exchange in solids and surfaces. Phys. Rev. Lett. 100, 136406 (2008)CrossRef Perdew, J.P., Ruzsinszky, A., Csonka, G.I., Vydrov, O.A., Scuseria, G.E., Constantin, L.A., Zhou, X., Burke, K.: Restoring the density-gradient expansion for exchange in solids and surfaces. Phys. Rev. Lett. 100, 136406 (2008)CrossRef
35.
go back to reference Perdew, J.P., Ruzsinszky, A., Csonka, G.I., Vydrov, O.A., Scuseria, G.E., Constantin, L.A., Zhou, X., Burke, K.: Erratum: Restoring the density-gradient expansion for exchange in solids and surfaces. Phys. Rev. Lett. 102, 039902 (2009)CrossRef Perdew, J.P., Ruzsinszky, A., Csonka, G.I., Vydrov, O.A., Scuseria, G.E., Constantin, L.A., Zhou, X., Burke, K.: Erratum: Restoring the density-gradient expansion for exchange in solids and surfaces. Phys. Rev. Lett. 102, 039902 (2009)CrossRef
36.
go back to reference Tran, F., Blaha, P.: Accurate band gaps of semiconductors and insulators with a semilocal exchange-correlation potential. Phys. Rev. Lett. 102, 226401 (2009)CrossRef Tran, F., Blaha, P.: Accurate band gaps of semiconductors and insulators with a semilocal exchange-correlation potential. Phys. Rev. Lett. 102, 226401 (2009)CrossRef
37.
go back to reference Kaneko, Y., Morimoto, K., Koda, T.: Optical properties of alkaline-earth chalcogenides. I. Single crystal growth and infrared reflection spectra due to optical phonons. J. Phys. Soc. Jpn. 51, 2247–2254 (1982)CrossRef Kaneko, Y., Morimoto, K., Koda, T.: Optical properties of alkaline-earth chalcogenides. I. Single crystal growth and infrared reflection spectra due to optical phonons. J. Phys. Soc. Jpn. 51, 2247–2254 (1982)CrossRef
38.
go back to reference Bridgman, P.W.: The compression of 46 substances to 50,000 kg/cm2. Proc. Am. Acad. Arts Sci. 74, 21–51 (1940)CrossRef Bridgman, P.W.: The compression of 46 substances to 50,000 kg/cm2. Proc. Am. Acad. Arts Sci. 74, 21–51 (1940)CrossRef
39.
go back to reference Bahloul, B., Bentabet, A., Amirouche, L., Bouhadda, Y., Bounab, S., Deghfel, B., Fenineche, N.: Ab initio calculations of structural, electronic, optical, and thermodynamic properties of alkaline earth tellurides BaxSr1−xTe. J. Phys. Chem. Solids 75, 307–314 (2014)CrossRef Bahloul, B., Bentabet, A., Amirouche, L., Bouhadda, Y., Bounab, S., Deghfel, B., Fenineche, N.: Ab initio calculations of structural, electronic, optical, and thermodynamic properties of alkaline earth tellurides BaxSr1−xTe. J. Phys. Chem. Solids 75, 307–314 (2014)CrossRef
40.
go back to reference Lapeyre, G.J., Hensley, E.B.: Melting point and growth of barium telluride single crystals. J. Appl. Phys. 36, 2054–2056 (1965)CrossRef Lapeyre, G.J., Hensley, E.B.: Melting point and growth of barium telluride single crystals. J. Appl. Phys. 36, 2054–2056 (1965)CrossRef
41.
go back to reference Chen, X.-Q., Niu, H., Li, D., Li, Y.: Modeling hardness of polycrystalline materials and bulk metallic glasses. Intermetallics 19, 1275–1281 (2011)CrossRef Chen, X.-Q., Niu, H., Li, D., Li, Y.: Modeling hardness of polycrystalline materials and bulk metallic glasses. Intermetallics 19, 1275–1281 (2011)CrossRef
42.
go back to reference Anderson, O.L., Nafe, J.E.: The bulk modulus–volume relationship for oxide compounds and related geophysical problems. J. Geophys. Res. 70, 3951–3963 (1965)CrossRef Anderson, O.L., Nafe, J.E.: The bulk modulus–volume relationship for oxide compounds and related geophysical problems. J. Geophys. Res. 70, 3951–3963 (1965)CrossRef
43.
go back to reference Born, M., Huang, K.: Dynamical theory of crystal lattices. Clarendon, Oxford (1956)MATH Born, M., Huang, K.: Dynamical theory of crystal lattices. Clarendon, Oxford (1956)MATH
44.
go back to reference Haines, J., Léger, J.M., Bocquillon, G.: Synthesis and design of superhard materials. Annu. Rev. Mater. Res. 31, 1–23 (2001)CrossRef Haines, J., Léger, J.M., Bocquillon, G.: Synthesis and design of superhard materials. Annu. Rev. Mater. Res. 31, 1–23 (2001)CrossRef
45.
go back to reference Pettifor, D.G.: Theoretical predictions of structure and related properties of intermetallics. Mater. Sci. Technol. 8, 345–349 (1992)CrossRef Pettifor, D.G.: Theoretical predictions of structure and related properties of intermetallics. Mater. Sci. Technol. 8, 345–349 (1992)CrossRef
46.
go back to reference Newnham, R.E.: Properties of Materials, Anisotropy, Symmetry, Structure. Oxford University Press, New York (2005) Newnham, R.E.: Properties of Materials, Anisotropy, Symmetry, Structure. Oxford University Press, New York (2005)
47.
go back to reference Pugh, S.F.: Relations between the elastic moduli and the plastic properties of polycrystalline pure metals. Philos. Mag. 45, 823–843 (1954)CrossRef Pugh, S.F.: Relations between the elastic moduli and the plastic properties of polycrystalline pure metals. Philos. Mag. 45, 823–843 (1954)CrossRef
48.
go back to reference Frantsevich, I.N., Voronov, F.F., Bokuta, S.A.: Elastic Constants and Elastic Moduli of Metals and Insulators: Handbook. NaukovaDumka, Kiev (1983) Frantsevich, I.N., Voronov, F.F., Bokuta, S.A.: Elastic Constants and Elastic Moduli of Metals and Insulators: Handbook. NaukovaDumka, Kiev (1983)
49.
go back to reference Brazhkin, V.V., Lyapin, A.G., Hemley, R.J.: Harder than diamond: dreams and reality. Philos. Mag. A 82, 231–253 (2002)CrossRef Brazhkin, V.V., Lyapin, A.G., Hemley, R.J.: Harder than diamond: dreams and reality. Philos. Mag. A 82, 231–253 (2002)CrossRef
50.
go back to reference Ali, R., Mohammad, S., Ullah, H., Khan, S.A., Uddin, H., Khan, M., Khan, N.U.: The structural, electronic and optical response of IIA–VIA compounds through the modified Becke–Johnson potential. Phys. B 410, 93–98 (2013)CrossRef Ali, R., Mohammad, S., Ullah, H., Khan, S.A., Uddin, H., Khan, M., Khan, N.U.: The structural, electronic and optical response of IIA–VIA compounds through the modified Becke–Johnson potential. Phys. B 410, 93–98 (2013)CrossRef
51.
go back to reference Saum, G.A., Hensley, E.B.: Fundamental optical absorption in the IIA–VIB compounds. Phys. Rev. 113, 1019–1022 (1959)CrossRef Saum, G.A., Hensley, E.B.: Fundamental optical absorption in the IIA–VIB compounds. Phys. Rev. 113, 1019–1022 (1959)CrossRef
52.
go back to reference Zollweg, R.J.: Optical absorption and photoemission of barium and strontium oxides, sulfides, selenides, and tellurides. Phys. Rev. 111, 113–119 (1958)CrossRef Zollweg, R.J.: Optical absorption and photoemission of barium and strontium oxides, sulfides, selenides, and tellurides. Phys. Rev. 111, 113–119 (1958)CrossRef
53.
go back to reference Togo, A., Tanaka, I.: First principles phonon calculations in materials science. Scr. Mater. 108, 1–5 (2015)CrossRef Togo, A., Tanaka, I.: First principles phonon calculations in materials science. Scr. Mater. 108, 1–5 (2015)CrossRef
54.
go back to reference Penn, D.R.: Wave-number-dependent dielectric function of semiconductors. Phys. Rev. 128, 2093–2097 (1962)CrossRef Penn, D.R.: Wave-number-dependent dielectric function of semiconductors. Phys. Rev. 128, 2093–2097 (1962)CrossRef
55.
go back to reference Kaneko, Y., Morimoto, K., Koda, T.: Optical properties of alkaline-earth chalcogenides. II. Vacuum ultraviolet reflection spectra in the synchrotron radiation region of 4–40 eV. J. Phys. Soc. Jpn. 52, 4385–4396 (1983)CrossRef Kaneko, Y., Morimoto, K., Koda, T.: Optical properties of alkaline-earth chalcogenides. II. Vacuum ultraviolet reflection spectra in the synchrotron radiation region of 4–40 eV. J. Phys. Soc. Jpn. 52, 4385–4396 (1983)CrossRef
Metadata
Title
A first-principles study of the structural, elastic, electronic, vibrational, and optical properties of BaSe1−xTex
Authors
Bouhafs Khalfallah
Fatima-Zohra Driss-Khodja
Fatiha Saadaoui
Mohammed Driss-Khodja
Abdelkader Boudali
Hanifi Bendaoud
Bachir Bouhafs
Publication date
15-09-2018
Publisher
Springer US
Published in
Journal of Computational Electronics / Issue 4/2018
Print ISSN: 1569-8025
Electronic ISSN: 1572-8137
DOI
https://doi.org/10.1007/s10825-018-1249-y

Other articles of this Issue 4/2018

Journal of Computational Electronics 4/2018 Go to the issue