Generalized gradient calculations of structural, electronic and optical properties of MgxCd1−xO oxides

Amin, B.; Ahmad, Iftikhar; Maqbool, Muhammad; Ikram, N.; Saeed, Yasir; Afaq, A.; Arif, Suneela

doi:10.1016/j.jallcom.2009.12.057

Cited by 30 publications

(19 citation statements)

References 27 publications

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“…32 The details of calculation are reported in our previous work. 5,6,28,33 In the present work we used R MT ‫ء‬ K max = 8.00 value for the plane wave cut-off in the interstitial region. For the calculation of the optical properties of Al 1−x Ga x N, a mesh of 3500 k-points is taken for the Brillouin zone integration in the corresponding irreducible wedge.…”

Section: ͑9͒mentioning

confidence: 99%

Ab initio study of the bandgap engineering of Al1−xGaxN for optoelectronic applications

Amin¹,

Ahmad²,

Maqbool³

et al. 2011

Journal of Applied Physics

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176

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A theoretical study of Al 1−x Ga x N, based on the full-potential linearized augmented plane wave method, is used to investigate the variations in the bandgap, optical properties, and nonlinear behavior of the compound with the change in the Ga concentration. It is found that the bandgap decreases with the increase in Ga. A maximum value of 5.50 eV is determined for the bandgap of pure AlN, which reaches a minimum value of 3.0 eV when Al is completely replaced by Ga. The static index of refraction and dielectric constant decreases with the increase in the bandgap of the material, assigning a high index of refraction to pure GaN when compared to pure AlN. The refractive index drops below 1 for higher energy photons, larger than 14 eV. The group velocity of these photons is larger than the vacuum velocity of light. This astonishing result shows that at higher energies the optical properties of the material shifts from linear to nonlinear. Furthermore, frequency dependent reflectivity and absorption coefficients show that peak values of the absorption coefficient and reflectivity shift toward lower energy in the ultraviolet ͑UV͒ spectrum with the increase in Ga concentration. This comprehensive theoretical study of the optoelectronic properties predicts that the material can be effectively used in the optical devices working in the visible and UV spectrum.

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Section: ͑9͒mentioning

confidence: 99%

Ab initio study of the bandgap engineering of Al1−xGaxN for optoelectronic applications

Amin¹,

Ahmad²,

Maqbool³

et al. 2011

Journal of Applied Physics

Self Cite

176

View full text Add to dashboard Cite

show abstract

“…Meanwhile, the geometry optimization is performed for the crystal lattice constant and atomic coordinates of the three structures under hydrostatic pressures ranging from 0 GPa to 200 GPa. According to the calculation results, the calculated P-V dates are fitted to the third-order Birch-Murnaghan equation of state [22][23][24]. The corresponding equilibrium lattice constant a 0 , bulk modulus B 0 , and pressure derivative of bulk modulus B 0 for the hcp, bcc and fcc structure of magnesium with 6.25 at% Al added and pure magnesium at zero pressure are presented in Table 1.…”

Section: Resultsmentioning

confidence: 99%

Effect of 6.25at% Al addition on structural stability of magnesium under high pressure: A first-principles study

Liu

Zhang

2010

Journal of Alloys and Compounds

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“…A number of optical parameters can be obtained by Wien2k such as: the dielectric function, the refractive index, the reflectivity and the absorption coefficient [38,39]. In Fig.…”

Section: Optical Propertiesmentioning

confidence: 99%

Optoelectronic properties of transition metals doped cubic Cadmium Sulfide

Benstaali

Bentata

Abbad

et al. 2015

Materials Science in Semiconductor Processing

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Generalized gradient calculations of structural, electronic and optical properties of MgxCd1−xO oxides

Cited by 30 publications

References 27 publications

Ab initio study of the bandgap engineering of Al1−xGaxN for optoelectronic applications

Ab initio study of the bandgap engineering of Al1−xGaxN for optoelectronic applications

Effect of 6.25at% Al addition on structural stability of magnesium under high pressure: A first-principles study

Optoelectronic properties of transition metals doped cubic Cadmium Sulfide

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