Structural phase transition, elastic properties and electronic properties of chalcopyrite CuAlX2 (X=S, Se, Te)

Abdellaoui, Abdelkader; Ghaffour, M.; Bouslama, M.; Benalia, S.; Ouerdane, A.; Abidri, B.; Monteil, Y.

doi:10.1016/j.jallcom.2009.08.141

Cited by 47 publications

(14 citation statements)

References 30 publications

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“…Among the ABC 2 semiconductors, the ternary compounds having the chalcopyrite structure have been studied intensively [13][14][15][16][17][18][19][20]. ZnSnP 2 , which is semiconductor compound with chalcopyrite structure, has received a great deal of attention as a photovoltaic material because it is a potentially interesting photovoltaic material which is composed of relatively abundant elements [21][22][23][24].…”

Section: Introductionmentioning

confidence: 99%

First principles studies of elastic, electronic and optical properties of chalcopyrite semiconductor ZnSnP2

Sahin

Çiftçi

Çolakoǧlu

et al. 2012

Journal of Alloys and Compounds

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Section: Introductionmentioning

confidence: 99%

First principles studies of elastic, electronic and optical properties of chalcopyrite semiconductor ZnSnP2

Sahin

Çiftçi

Çolakoǧlu

et al. 2012

Journal of Alloys and Compounds

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“…In order to consider possible structural phase transitions, we study the stability of CdGeP 2 by considering several structures reported as high-pressure phases of another chalcopyrite-type compounds. Among those, we put special attention on the modified NaCl-type cubic phase with P atoms on (0.25, 0.25, 0.25) position28, and the NaCl-type structure with atoms located on a random distribution29. Our results do not show any phase transition to these phases below 10 GPa.…”

Section: Resultsmentioning

confidence: 72%

Pressure control of magnetic clusters in strongly inhomogeneous ferromagnetic chalcopyrites

Arslanov

Mollaev

Kamilov

et al. 2015

Sci Rep

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Room-temperature ferromagnetism in Mn-doped chalcopyrites is a desire aspect when applying those materials to spin electronics. However, dominance of high Curie-temperatures due to cluster formation or inhomogeneities limited their consideration. Here we report how an external perturbation such as applied hydrostatic pressure in CdGeP2:Mn induces a two serial magnetic transitions from ferromagnet to non-magnet state at room temperature. This effect is related to the unconventional properties of created MnP magnetic clusters within the host material. Such behavior is also discussed in connection with ab initio density functional calculations, where the structural properties of MnP indicate magnetic transitions as function of pressure as observed experimentally. Our results point out new ways to obtain controlled response of embedded magnetic clusters.

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“…The CuAlTe 2 is body centered tetragonal (BCT) chalcopyrite semiconductor possessing space group 2d 4 I (no.122) [5]. The zero-temperature energy calculations are performed using the WIEN2k package [6], which is based on the density functional theory.…”

Section: Computational Detailsmentioning

confidence: 99%

“…To determine the equilibrium geometry of CuAlTe 2 in BCT structure we optimized total energy, at a fixed volume, corresponding to different c/a ratio. Our calculated structural parameters at zero pressure and zero temperature for the ternary CuAlTe 2 chalcopyrite by using LDA approximation along with earlier ab initio calculations and available experimental data [5,8,9] are listed in Table 1. Our results are in excellent agreement with the available experimental values in comparison to the earlier theoretical results.…”

Section: Structural Propertiesmentioning

confidence: 99%

CuAlTe2 under high temperature: An ab initio approach

Sharma¹,

Singh²,

Kumari³

et al. 2014

AIP Conference Proceedings

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The structural properties of the ternary CuAlTe 2 semiconductor are investigated using the full-potential linearized augmented plane wave plus local orbital (FP-LAPW+lo) method within the local density approximation in the frame of the density functional theory. Our calculated results for structural properties are in excellent agreement with experimental values in comparison to the previous theoretical results. Through the quasi -harmonic Debye model, we have obtained successfully the thermodynamic properties in the pressure range from 0 to 50 GPa and the temperature range from 0 to 1100 K.

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Structural phase transition, elastic properties and electronic properties of chalcopyrite CuAlX2 (X=S, Se, Te)

Cited by 47 publications

References 30 publications

First principles studies of elastic, electronic and optical properties of chalcopyrite semiconductor ZnSnP2

First principles studies of elastic, electronic and optical properties of chalcopyrite semiconductor ZnSnP2

Pressure control of magnetic clusters in strongly inhomogeneous ferromagnetic chalcopyrites

CuAlTe2 under high temperature: An ab initio approach

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