Ab initio investigation of phase separation in Ca1−xZnxO alloys

Miloua, R.; Kebbab, Z.; Miloua, F.; Benramdane, N.

doi:10.1016/j.physleta.2007.10.077

Cited by 34 publications

(19 citation statements)

References 22 publications

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“…(1) and (2) [3,6,7,9,[23][24][25][26][27], which are consistent with our calculations. From the figures, we found that both bulk modulus and band gap of these alloys with rocksalt structure are larger than those with wurtzite structure.…”

Section: Resultssupporting

confidence: 91%

Electronegativity calculation of bulk modulus and band gap of ternary ZnO-based alloys

Kang

Xue

2012

Materials Research Bulletin

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Section: Resultssupporting

confidence: 91%

Electronegativity calculation of bulk modulus and band gap of ternary ZnO-based alloys

Kang

Xue

2012

Materials Research Bulletin

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“…It is seen that the variation of the lattice constant with the doping concentration slightly deviates from Vegard's law, which is consistent with previously reported results for the wurtzite structure [10] and the rock-salt structure [15] [10]. However, the crystal lattice and phase separation are strongly dependent on the preparation method when the concentration of Ca is more than about 15%: the lattice constant for the same concentration x varies depending on the configuration, which implies that the crystal lattice may be influenced by fabrication conditions, which in turn may influence the electronic properties.…”

Section: Structural Properties Of Zn 1− Ca O Alloyssupporting

confidence: 92%

“…Some other elements (like Cr, Ag, and P) were doped to increase the absorption in the visible-light region [11] or to change the semiconducting character [12,13]. It has been shown experimentally [14] and theoretically [10,15] that doping of the element Ca in ZnO is able to blue shift the band gap. However, band-gap modulation and related optical properties are not completely understood yet, and the details of the optical transitions in Zn 1− Ca O alloys remain unclear.…”

Section: Introductionmentioning

confidence: 99%

First-principles study of optical properties in Ca-doped ZnO alloys

Bai¹,

Lian

Zheng

et al. 2012

Open Physics

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Abstract:Various electronic and optical properties of Zn 1− Ca O ternary alloys of wurtzite structure are calculated using a first-principles approach based on the framework of the generalized gradient approximation to density-functional theory. In particular, on-site Coulomb interactions are introduced, which can reasonably well predict the electronic properties and band gaps of the Zn 1− Ca O (0≤x≤0.25) system. The imaginary part of the calculated dielectric function indicates that the optical transition between O 2p states in the valence band and Zn 4s states in the conduction band shifts to the high-energy range as the Ca concentration increases. The calculated band gap shows a significant increase with increasing Ca concentration. Therefore, Zn 1− Ca O ternary alloys may be a potential candidate alloy for optoelectronic materials, and especially for light-emitters and detectors.

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“…of a material can be varied systematically by the addition of another material of known properties. Miloua et al [11] used density functional theory (DFT) and calculated structural and thermodynamic properties of Ca x Zn 1−x O, mixture of CaO and ZnO, in rocksalt phase. Oumi et al [12] studied the structural properties of the mixture of ZnO with MgO, i.e., Mg x Zn 1−x O oxides.…”

Section: Introductionmentioning

confidence: 99%