Theoretical study of CuxAg1−xI alloys

Amrani, B.; Hassan, F. El Haj; Khenata, R.; Akbarzadeh, Hadi

doi:10.1016/j.jpcs.2009.05.003

Cited by 8 publications

(7 citation statements)

References 51 publications

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“…; the bulk modulus B and it pressure derivatives B') and the bowing parameters of the investigated alloys, but our results are relatively close to those of Ref. [22] obtained by using the full potential-linear augmented plane wave (FP-LAPW) method.…”

Section: Structural Propertiessupporting

confidence: 88%

“…The bowing remains linear and varies slowly in going from x = 0.0 to x = 1.0. The calculated gap bowing coefficient for random Cu x Ag 1-x I alloy ranges from Our result for x = 0.5 is in excellent agreement with those obtained by using EVGGA-FPLAPW method [22]. We can also note that the volume-deformation term b VD of Cu x Ag 1-x I is large.…”

Section:     supporting

confidence: 86%

“…Results from earlier theoretical works are also quoted for comparison. The calculated electron effective masses are in good agreement with those obtained by using the full potential linear augmented plane wave (FP-LAPW) method whin EVGGA approximation [22] which is known to improve the values of the band gaps rather than LDA and GGA [26][27][28]. This agreement disappears in the case of hole effective masses.…”

Section: Calculated Effective Massessupporting

confidence: 68%

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FP-LMTO Investigation of the Structural and Electronic Properties of CuxAg1–xI Alloys

Ameri¹,

Bouzouira²,

Doui-Aici³

et al. 2011

MSA

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The structural and electronic properties of the ternary Cu x Ag 1-x I, alloy have been calculated, using the full-potential linear muffin-tin-orbital (FP-LMTO) method based on density functional theory, within both the local density approximation and the generalized gradient approximation (GGA). The equilibrium lattice constants and the bulk modulus are compared with previous theoretical calculations. The concentration dependence of the electronic band structure and the direct-indirect band gaps is also investigated. Using the approach of Zunger and co-workers the microscopic origins of the gap bowing were also explained.

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Section: Structural Propertiessupporting

confidence: 88%

Section:     supporting

confidence: 86%

Section: Calculated Effective Massessupporting

confidence: 68%

See 1 more Smart Citation

FP-LMTO Investigation of the Structural and Electronic Properties of CuxAg1–xI Alloys

Ameri¹,

Bouzouira²,

Doui-Aici³

et al. 2011

MSA

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“…This scheme has been applied to many semiconductors alloys [16][17][18][19][20][21][22] successfully. We calculated the equilibrium structural parameters (lattice constant and bulk modulus) for the parent binary compounds MgO, ZnO and their ternary alloy.…”

Section: Structural Propertiesmentioning

confidence: 99%

Theoretical Study on the Origins of the Gap Bowing in MgxZn1–xO Alloys

Aoumeur-Benkabou¹,

Ameri²,

Kadoun³

et al. 2012

MNSMS

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The full potential linear muffin-tin orbital (FP-LMTO) method was applied to study the structural and electronic properties of the compounds MgO, ZnO and their alloy Mg x Zn 1-x O in the zincblende and NaCl structures. Results are obtained using the local density approximation (LDA), the ground-state properties like lattice constant and bulk modulus obtained agree very well with experimental and other theoretical calculations. The effect of composition on lattice constant from Vegard's law and the bulk modulus was investigated. The microscopic origins of the gap bowing were explained by using the approach of Zunger and co-workers. It is concluded that the energy band gap bowing is primarily due to chemical charge-transfer effect. Contribution of volume deformation and structural relaxation to the gap bowing parameter is found to be very small.

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“…Band gap energy E g (eV) for AgBr, AgCl and AgI compounds using the GGA and mBJ approximations.Notes: a Ref[36], b Ref[28], c Ref[37], d Ref[38], e Ref[35], f Ref[26], g Ref[27].…”

mentioning

confidence: 99%

Phase stability and electronic properties of silver halides

et al. 2014

Self Cite

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In this work, we study the phase stability and electronic properties of silver halides ( AgBr, AgCl and AgI) using the full-potential linearized augmented plane wave method within the density functional theory. In this approach, the WuÀCohen generalized gradient approximation was used for the exchangeÀcorrelation potential. Moreover, the modified BeckeÀJohnson approximation was also used for bandstructure calculations. Various structural phase transitions were considered here in order to confirm the most stable structure and to predict the phase transition under hydrostatic pressure. In addition, we have studied the band structures of the stable phases of these compounds which reveal that the three compounds exhibit semiconducting behavior. The results obtained are compared with other calculations and experimental measurements.

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Theoretical study of CuxAg1−xI alloys

Cited by 8 publications

References 51 publications

FP-LMTO Investigation of the Structural and Electronic Properties of Cu<sub>x</sub>Ag<sub>1–x</sub>I Alloys

FP-LMTO Investigation of the Structural and Electronic Properties of Cu<sub>x</sub>Ag<sub>1–x</sub>I Alloys

Theoretical Study on the Origins of the Gap Bowing in Mg<sub>x</sub>Zn<sub>1–x</sub>O Alloys

Phase stability and electronic properties of silver halides

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Theoretical study of CuxAg1−xI alloys

Cited by 8 publications

References 51 publications

FP-LMTO Investigation of the Structural and Electronic Properties of Cu&lt;sub&gt;x&lt;/sub&gt;Ag&lt;sub&gt;1–x&lt;/sub&gt;I Alloys

FP-LMTO Investigation of the Structural and Electronic Properties of Cu&lt;sub&gt;x&lt;/sub&gt;Ag&lt;sub&gt;1–x&lt;/sub&gt;I Alloys

Theoretical Study on the Origins of the Gap Bowing in Mg&lt;sub&gt;x&lt;/sub&gt;Zn&lt;sub&gt;1–x&lt;/sub&gt;O Alloys

Phase stability and electronic properties of silver halides

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FP-LMTO Investigation of the Structural and Electronic Properties of Cu<sub>x</sub>Ag<sub>1–x</sub>I Alloys

FP-LMTO Investigation of the Structural and Electronic Properties of Cu<sub>x</sub>Ag<sub>1–x</sub>I Alloys

Theoretical Study on the Origins of the Gap Bowing in Mg<sub>x</sub>Zn<sub>1–x</sub>O Alloys