Ab initio investigations of calcium chalcogenide alloys

Slimani, M.; Meradji, H.; Sifi, C.; Labidi, S.; Ghémid, S.; Hannech, E. B.; Hassan, F. El Haj

doi:10.1016/j.jallcom.2009.06.104

Cited by 18 publications

(5 citation statements)

References 39 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The band structure calculations give an indirect band gap -X for CaO and a direct band gap X-X for SrO and BaO. The calculated band gaps for all studied compositions (x = 0, 0.25, 0.50, 0.75, 1) are given in Table 3, along with the available experimental and theoretical results [11,12,[36][37][38][39][40] for comparison. In view of Table 3, it is clear that our calculated values for the band gaps for CaO, SrO and BaO, using the PP-PW method within the GGA, are underestimated compared to the measured ones.…”

Section: Electronic Propertiesmentioning

confidence: 99%

See 1 more Smart Citation

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

Ghebouli

Bouhemadou

et al. 2011

Journal of Alloys and Compounds

View full text Add to dashboard Cite

Section: Electronic Propertiesmentioning

confidence: 99%

“…To analyze the physical origins of the band gap bowing b g , we follow the procedure of Bernard and Zunger [37][38][39] and decompose the bowing parameter b g into three physically distinct contributions. By considering the fact that the bowing dependence on the composition is marginal, they limited their calculations at x = 0.5.…”

Section: Electronic Propertiesmentioning

confidence: 99%

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

Ghebouli

Bouhemadou

et al. 2011

Journal of Alloys and Compounds

View full text Add to dashboard Cite

“…The pressure at which G approaches zero corresponds to phasetransition pressure (P t ) as indicated by the arrows in these figure. The relative volume changes, V(P t )/V(0), associated with the above mentioned compression (or phase transition pressure) have also been computed and plotted against pressure to get the phase diagram as shown in fig (3,4,5,6,7 )for CaS 1-x Se x in different concentration. The value of these relative volume changes along with other results corresponding to the phase transition pressure (P t ) are listed in Table . (2) for CaS 1-x Se x in different concentration and the compared with the available experimental and theoretical data.…”

Section: Resultsmentioning

confidence: 99%

“…Looking many fold advantage of alkaline earth chalcogenides, several workers have investigated them both experimentally [12,21] and theoretically [25]. Calcium chalcogenides and their alloy have attracted special attention in recent years for their properties [3][4][5][6][7] such as Structural, electronic, thermodynamic, and optical properties. These reason that have wide range of applications.…”

Section: Introductionmentioning

confidence: 99%

“…Prafulla K. Jha et al [26] and Mahendra Aynyas et al [4] investigated phase transition and related properties of calcium chalcogenides at high pressure respectively using three body potential model and two body inter ionic potential approach with modified ionic charge (Z m ). M. Slimani et al [3] studied the structural, electronic, optical and thermodynamic properties of CaS 1−x Te x , CaSe 1−x Te x and CaS 1−x Se x using ab initio method.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Structural Properties of CaS<sub>1-x</sub>Se<sub>x</sub> Mixed Crystal under High Pressure

Singh¹,

Sharma²,

Sakalle³

2014

AMR

View full text Add to dashboard Cite

The mixed ionic crystals are formed by the mixing of pure components and are truly crystalline and their lattice constants change linearly with concentration from one pure member to another. The present work is intended to investigate structural properties of CaS1-xSexunder high pressure. The structural properties of mixed compound CaS1-xSex(0≤x≤1) under high pressures have been evaluated using three body potential model (TBPM). This interaction potential has been calculated by using three model parameters. For this mixed compound, the experimental data has been generated by the application of Vegard’s law to experimental values available for pure end-point members.The Structure of CaS and CaSe has been Rock Salt (B1) at ambient pressure and with increasing pressure Rock Salt (B1) structure undergo a transition in Cesium Chloride (B2) at 40GPa and 38 GPa respectively and CaS1-xSexunder goes Rock Salt to Cesium Chloride (B1→B2) structure. The difference in phase transition pressure in end-point members is low. In the present work we have investigated structural properties at high pressure for five different concentration x (x=0, 0.25, 0.50, 0.75, 1) for CaS1-xSex. Phase transition pressure and relative volume collapse at different phase transition pressure for different values of x has been calculated. Predicted phase transition pressure and relative volume collapse are found in good agreement with experimental and other theoretical data. Linear variation of phase transition pressure and lattice constant of different composition show that Vegard’s law is valid for this alloy. We have evaluated the phase transition pressure from graphical analysis where the Gibb’s free energy difference ΔG [G(B1)-G(B2)] have been plotted against pressure (P) for CaS1-xSexfor different concentration x. The pressure at which ΔG approaches zero corresponds to phase –transition pressure (Pt). The relative volume changes, ΔV(Pt)/V(0), associated with the above mentioned compression have also been computed and plotted against pressure to get the phase diagram for CaS1-xSexin different concentration.

show abstract

Density Functional Investigations of Structural, Mechanical and Optoelectronic Properties of BeSxSe1−x, BeSxTe1−x and BeSexTe1−x Ternary Alloys

Debnath

Debbarma

Ghosh

et al. 2019

Journal of Elec Materi

View full text Add to dashboard Cite

Ab initio investigations of calcium chalcogenide alloys

Cited by 18 publications

References 39 publications

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

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

Structural Properties of CaS<sub>1-x</sub>Se<sub>x</sub> Mixed Crystal under High Pressure

Density Functional Investigations of Structural, Mechanical and Optoelectronic Properties of BeSxSe1−x, BeSxTe1−x and BeSexTe1−x Ternary Alloys

Contact Info

Product

Resources

About