Structural, electronic, optical and thermodynamic properties of SrxCa1−xO, BaxSr1−xO and BaxCa1−xO alloys

Ghebouli, M.A.; Ghebouli, B.; Bouhemadou, A.; Fatmi, M.; Bouamama, Kh.

doi:10.1016/j.jallcom.2010.11.097

Cited by 34 publications

(10 citation statements)

References 49 publications

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“…The contribution of the structural relaxation b SR is small. Our calculated values still are in good agreement with similar computational works for II-VI compounds [24][25][26][27][28]. Finally, our MBJ (GGA) value for bowing parameter are larger than the corresponding value within WC (GGA) and GGA (08).…”

Section: Electronic Propertiessupporting

confidence: 89%

Structural, electronic and thermodynamic properties of Sr_xCa_1‐xS: A first‐principles study

Labidi

Boudjendlia

Labidi³

et al. 2016

Phys. Status Solidi C

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The principal purpose of this work is to further the understanding of the structural, electronic, and thermodynamic properties of the SrxCa1–xS alloys (0≤x ≤1) in Rock‐salt phase using the full potential augmented plane wave (FP‐LAPW) method within density functional theory. The exchange‐correlation potential for structural properties was calculated by the standard local density approximation (LDA) and GGA (PBE) and the new form of GGA (WC) which is an improved form of the most popular Perdew‐Burke‐Ernzerhof (PBE), while for electronic properties, the alternative form of GGA modified by Becke‐Johnson exchange correlation potential (MBJ) was also applied. It is shown that investigation on the effect of composition on lattice constant, bulk modulus, and band gap for ternary alloys shows almost nonlinear dependence on the composition. On the other hand, the thermodynamic stability of these alloys was investigated by calculating the excess enthalpy of mixing ΔHm as well as the phase diagram. (© 2016 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)

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Section: Electronic Propertiessupporting

confidence: 89%

Structural, electronic and thermodynamic properties of Sr_xCa_1‐xS: A first‐principles study

Labidi

Boudjendlia

Labidi³

et al. 2016

Phys. Status Solidi C

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“…Since three Mo–O lengths d (Mo–O) are 1.764(3) Å, and one Mo–O length d (Mo–O) is 1.738(7) Å, the polyhedron MoO 4 may be denominated as regular tetrahedron. The Ba atom in the structure has a octahedral oxygen coordination with Ba–O bond length d (Ba–O) = 2.783(4) Å, shorter than that of BaO [2.791(3) Å]24 and longer than that of BaO 2 [2.570(4) Å] 25. The bond length of Rb–O falls within 2.772(7)–3.167(5) Å, which is comparable to that observed in Rb 5 ErHf(MoO 4 ) 6 26.…”

Section: Resultsmentioning

confidence: 99%

The Double Molybdate Rb₂Ba(MoO₄)₂: Synthesis, Crystal Structure, Optical, Thermal, Vibrational Properties, and Electronic Structure

Zhou

Jiang

et al. 2015

Zeitschrift anorg allge chemie

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The double molybdate Rb 2 Ba(MoO 4 ) 2 was synthesized by high temperature solid-state reaction. According to the single-crystal X-ray diffraction structure determination, it is isostructural to the mineral Palmierite K 2 Pb(SO 4 ) 2 in the trigonal space group R3m. Its structure can be described as layers of MoO 4 tetrahedra corner-sharing with distorted BaO 6 octahedra, while the layers are separated by bi-layers of rubidium cations in 10-coordinate environment. UV/Vis-NIR spec-

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“…This initially involved the energy minimisation of known crystalline structures using the interatomic potential parameters. The input crystalline structures used were acquired from the Crystal Structure Database (CDS) [11], and included CaO [12], MgO [13], SiO 2 [14], CaSiO 3 [15], Classical molecular dynamics simulations of xMgO-(50-x)CaO-50SiO 2 systems where x varies from x=0 to x=50 in steps of 5 were performed using DLPOLY 2.0 [18]. The glass densities for the end member compositions (x=0, and x=50) were obtained from the literature [19], [20].…”

Section: Methodsmentioning

confidence: 99%

Homogeneity of modifier ion distributions and the mixed alkaline earth effect in MgO–CaO–SiO2 silicate glasses using molecular dynamics

Swansbury¹,

Mountjoy²

2017

Phys. Chem. Glasses: Eur. J. Glass Sci. Technol. B

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Mountjoy (2017) Homogeneity of modifier ion distributions and the mixed alkaline earth effect in MgO-CaO-SiO2 silicate glasses using molecular dynamics.European AbstractOxide glasses containing a mixture of modifier ions have a wide range of applications, and it is often assumed that these modifier ions mix homogenously in the melt. Silicate glasses are known for their significant industrial importance and are often doped with magnesium and calcium modifier ions to utilise their properties for applications. This study investigated the structural and dynamical impact imposed on a glass by the presence of two different types of alkaline earth cations. This was achieved through increasingly substituting magnesium for calcium in xMgO-(50-x)CaO-50SiO 2 glasses which were modelled computationally using classical molecular dynamics simulation (MD). A mixed alkaline earth effect (MAEE) was found to cause the suppression of the modifier ion diffusivity. An absence of any significant deviation from the expected trends in the structural investigations confirmed that the MAEE is not a structural effect. This MAEE was therefore analogous to the mixed alkali effect (MAE), and was most prominent for roughly equimolar mixtures of calcium and magnesium ions. Interestingly, there was also evidence of the diffusivity being enhanced when only a small amount of a second alkaline earth ion was added.

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Structural, electronic, optical and thermodynamic properties of SrxCa1−xO, BaxSr1−xO and BaxCa1−xO alloys

Cited by 34 publications

References 49 publications

Structural, electronic and thermodynamic properties of Sr_xCa_1‐xS: A first‐principles study

Structural, electronic and thermodynamic properties of Sr_xCa_1‐xS: A first‐principles study

The Double Molybdate Rb₂Ba(MoO₄)₂: Synthesis, Crystal Structure, Optical, Thermal, Vibrational Properties, and Electronic Structure

Homogeneity of modifier ion distributions and the mixed alkaline earth effect in MgO–CaO–SiO2 silicate glasses using molecular dynamics

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Structural, electronic, optical and thermodynamic properties of SrxCa1−xO, BaxSr1−xO and BaxCa1−xO alloys

Cited by 34 publications

References 49 publications

Structural, electronic and thermodynamic properties of SrxCa1‐xS: A first‐principles study

Structural, electronic and thermodynamic properties of SrxCa1‐xS: A first‐principles study

The Double Molybdate Rb2Ba(MoO4)2: Synthesis, Crystal Structure, Optical, Thermal, Vibrational Properties, and Electronic Structure

Homogeneity of modifier ion distributions and the mixed alkaline earth effect in MgO–CaO–SiO2 silicate glasses using molecular dynamics

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Structural, electronic and thermodynamic properties of Sr_xCa_1‐xS: A first‐principles study

Structural, electronic and thermodynamic properties of Sr_xCa_1‐xS: A first‐principles study

The Double Molybdate Rb₂Ba(MoO₄)₂: Synthesis, Crystal Structure, Optical, Thermal, Vibrational Properties, and Electronic Structure