STRUCTURAL PHASE TRANSITION, ELASTIC AND ELECTRONIC PROPERTIES OFCuXSe2(X =In, Ga)CHALCOPYRITE

T. Bouguetaia, B. Abidri (), B. Benbahi, D. Rached, S. Hiadsi and M. Rabah
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T. Bouguetaia: Laboratoires des Matériaux Magnétiques, Université Djillali Liabès, 22000 Sidi Bel-Abbès, Algérie;
B. Abidri: Laboratoires des Matériaux Magnétiques, Université Djillali Liabès, 22000 Sidi Bel-Abbès, Algérie
B. Benbahi: Laboratoire de Microscopie Électronique, Université des Sciences et la Technologie d'Oran, USTO, 31000 Oran, Algérie
D. Rached: Laboratoires des Matériaux Magnétiques, Université Djillali Liabès, 22000 Sidi Bel-Abbès, Algérie
S. Hiadsi: Laboratoire de Microscopie Électronique, Université des Sciences et la Technologie d'Oran, USTO, 31000 Oran, Algérie
M. Rabah: Laboratoires des Matériaux Magnétiques, Université Djillali Liabès, 22000 Sidi Bel-Abbès, Algérie

Surface Review and Letters (SRL), 2012, vol. 19, issue 02, 1-12

Abstract: The structural, elastic and electronic properties of chalcopyrite compoundCuInSe2andCuGaSe2have been investigated using the full-potential linearized muffin-tin orbital method (FP-LMTO) within the frame of density functional theory (DFT). In this approach, the local density approximation is used for the exchange-correlation potential using Perdew–Wang parametrization. The equilibrium lattice parameters, bulk modulus, transition pressure, elastic constants and their related parameters such as Poisson's ratio, Young modulus, shear modulus and Debye temperature were calculated and compared with available experimental and theoretical data. They are in reasonable agreement. In this paper the electronic properties are treated with GGA +Uapproach, which brings out the important role played by the d-state of noble metal (Cu) and give the correct nature of the energy band gap. Our obtained results show that both compounds exhibit semi-conductor behaviour with direct band gap.

Keywords: FP-LMTO; LDA; ground state; elastic constants; GGA +U; electronic properties (search for similar items in EconPapers)
Date: 2012
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DOI: 10.1142/S0218625X12500217

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