First principles study of structural and electronic properties of Bex Zn1–xS and Bex Zn1–xTe alloys

Ameri, M.; Rached, D.; Rabah, M.; Hassan, F. El Haj; Khenata, R.; Doui-Aici, Mohammed

doi:10.1002/pssb.200743128

Cited by 29 publications

(6 citation statements)

References 43 publications

(22 reference statements)

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“…The calculated data and other theoretical data have been listed in Table 4 [9,21]. Band profiles and band gap values are in agreement with the former studies.…”

Section: Electronic and Structural Propertiessupporting

confidence: 86%

DFT and X-RAY study of structural, electronic, elastic and optical properties in Be_1–XZn_XS alloys depending on vegard’s law

Gültekin¹,

Pashaei²,

Khan³

et al. 2015

Int. J. CMEM

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Structural, optical and electronic properties and elastic constants of Be 1-x Zn x S alloys have been studied by employing the commercial code Castep based on density functional theory. The generalized gradient approximation and local density approximation were utilized as exchange correlation. Using elastic constants for compounds, bulk modulus, band gap, Fermi energy and Kramers-Kronig relations, dielectric constants and the refractive index have been found through calculations. Apart from these, X-ray measurements revealed elastic constants and Vegard's law. It is seen that results obtained from theory and experiments are all in agreement.

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“…The calculated data and other theoretical data have been listed in Table 4 [9,21]. Band profiles and band gap values are in agreement with the former studies.…”

Section: Electronic and Structural Propertiessupporting

confidence: 86%

DFT and X-RAY study of structural, electronic, elastic and optical properties in Be_1–XZn_XS alloys depending on vegard’s law

Gültekin¹,

Pashaei²,

Khan³

et al. 2015

Int. J. CMEM

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“…Lattice parameters for Be 1 À x Zn x Te alloys have been explored as 5.80 for x ¼0.25, 4.31 and 4.31 and 6.10 for x¼0.5 and 6.06 Å for x¼0.75 respectively. Lattice parameters appear to be in agreement with those previously calculated [9,15,16]. The bulk modulus for Be 1 À x Zn x Te are 57.01, 52.50 and 45.84 GPa.…”

Section: Electronic and Structural Propertiessupporting

confidence: 85%

The study of structural, electronic, elastic and optical properties in Be1−xZnxTe alloys

Gültekin

Öztürk

Tamer

et al. 2015

Materials Science in Semiconductor Processing

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“…On the theoretical side [7,8], during the last few years, few attempts have been made at predicting their physical properties. Ameri et al [9] studied the structural and electronic properties with the Okuyama et al [20]. b Baaziz et al [10].…”

Section: Introductionmentioning

confidence: 99%

First-principles calculations of the structural, electronic, elastic, phase diagram and thermal properties of Zn_1−xBe_xTe ternary alloy

et al. 2012

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The structural, electronic, elastic, thermal and thermodynamic properties of Zn1−xBexTe semiconductor alloys have been investigated using the full-potential linearized augmented plane wave method within density functional theory. We use both the Wu–Cohen and the Engel–Vosko generalized gradient approximations of the exchange-correlation energy that are based on the optimization of the total energy and the corresponding potential, respectively. The ground state properties such as lattice constants, bulk modulus and elastic constants are in good agreement with numerous experimental and theoretical data. The calculated band structures show that the band gap undergoes a direct to indirect transition at a given concentration. A regular-solution model is used to investigate the thermodynamic stability of the alloy that mainly indicates a phase miscibility gap. In addition, the quasi-harmonic Debye model is applied to determine the thermal properties of the alloy.

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First principles study of structural and electronic properties of Be_x Zn_1–xS and Be_x Zn_1–xTe alloys

Cited by 29 publications

References 43 publications

DFT and X-RAY study of structural, electronic, elastic and optical properties in Be_1–XZn_XS alloys depending on vegard’s law

DFT and X-RAY study of structural, electronic, elastic and optical properties in Be_1–XZn_XS alloys depending on vegard’s law

The study of structural, electronic, elastic and optical properties in Be1−xZnxTe alloys

First-principles calculations of the structural, electronic, elastic, phase diagram and thermal properties of Zn_1−xBe_xTe ternary alloy

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First principles study of structural and electronic properties of Bex Zn1–xS and Bex Zn1–xTe alloys

Cited by 29 publications

References 43 publications

DFT and X-RAY study of structural, electronic, elastic and optical properties in Be1–XZnXS alloys depending on vegard’s law

DFT and X-RAY study of structural, electronic, elastic and optical properties in Be1–XZnXS alloys depending on vegard’s law

The study of structural, electronic, elastic and optical properties in Be1−xZnxTe alloys

First-principles calculations of the structural, electronic, elastic, phase diagram and thermal properties of Zn1−xBexTe ternary alloy

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Product

Resources

About

First principles study of structural and electronic properties of Be_x Zn_1–xS and Be_x Zn_1–xTe alloys

DFT and X-RAY study of structural, electronic, elastic and optical properties in Be_1–XZn_XS alloys depending on vegard’s law

DFT and X-RAY study of structural, electronic, elastic and optical properties in Be_1–XZn_XS alloys depending on vegard’s law

First-principles calculations of the structural, electronic, elastic, phase diagram and thermal properties of Zn_1−xBe_xTe ternary alloy