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First-principles study of the new potential photovoltaic absorber:Cu_2MgSnS_4 compound

Chinese Physics B 2017年第7期26卷 294-304页

作者： Belmorsli Bekki kadda amara Mohammed El Keurti Laboratoire d'étude physico-chimique Université Dr.Moulay Tahar de Saida

The structural, electronic, optical, and elastic properties of Cu_2MgSnS_4 in four crystalline phases（wurtzite-stannite（WS）, stannite（ST）, kesterite（KS）, and primitive-mixed Cu Au（PMCA）） are investigated using density functional theory（DFT） in the framework of the full potential linearized augmented plane wave plus local-orbitals（FP-LAPW＋lo） method within the generalized gradient approximation based on the Perdew 2008 functional（GGA-PBEsol）. For each phase, the structural parameters, bulk modulus, and its pressure derivative are calculated. The relative stability of these phases is also discussed. In addition, the elastic constants have been calculated in order to investigate the mechanical stability of all phases. Moreover, the anisotropy factor, shear modulus, Young＇s modulus, Lame＇s coefficient, and Poisson＇s ratio have been estimated from the calculated single crystalline elastic constants. For the band structure, the density of states and optical properties of the exchange and correlation effects are treated by the Tran-Blaha modified Becke-Johnson potential to give a better description of the band-gap energies and optical spectra. The obtained results are compared with available experimental data and to other theoretical calculations.

关键词： quaternary chalcogenide semiconductor elastic constants electronic properties optical properties

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Recalculate Structural, Elastic, Electronic, and Thermal Properties in LaAlO<sub>3</sub>Rhombohedral Perovskite

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Advances in Materials Physics and Chemistry 2013年第2期3卷 146-152页

作者： Abdelkader Boudali Fatiha Saadaoui Mostefa Zemouli Mohamed Driss Khodja kadda amara Laboratory of Physico-chemical Studies University of Saida Saida Algeria

We study the structural, elastic and electronic properties of perovskite insulator LaAlO3 using two different methods: the full-potential linearized augmented plane wave method and the pseudo-potential plane wave scheme in the frame of generalized gradient approximation and local density approximation GGA + mBJ. We have evaluated the ground state quantities. Also, we have presented the results of the band structure and densities of states. These results are in favourable agreement with previous theoretical works and the existing experimental data. To complete the fundamental characteristics of this compound, we have analyzed the thermodynamic properties.

关键词： Ab-Initio Calculations Elastic Properties Electronic Structure Thermodynamic

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