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First principles prediction of a new high-pressure phase and transport properties of Mg2Si

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Abstract

We have investigated the structural properties of seven different structure types of Mg2Si which include the cubic CaF2, orthorhombic PbCl2, hexagonal Ni2In, tetragonal Al2Cu, Laves phase (cubic MgCu2), hexagonal MgZn2 and dihexagonal MgNi2 type of structures, using a full potential linearized augmented plane wave method as implemented in WIEN2k within the framework of density functional theory. The exchange–correlation potential is treated by the new form of generalized gradient approximation (GGA-PBEsol). In total energy calculations it is clearly seen that cubic CaF2-type structure is stable at ambient conditions, and it undergoes a first-order phase transition to orthorhombic PbCl2-type, then to the hexagonal Ni2In-type structure and finally to the cubic Laves phase MgCu2-type. A new structure type is predicted to be stable at high pressure. Moreover, we intend to combine the electronic structure calculations performed by mean of generalized gradient approximation and modified Becke–Johnson potential with Boltzmann transport theory as incorporated in BoltzTraP code to interpret and predict the thermoelectric performance of each stable phase as a function of the chemical potential at various temperatures. We find a high thermoelectric thermopower values in cubic CaF2-type structure that could promise an excellent candidate for potential thermoelectric applications.

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Authors and Affiliations

  1. Laboratory Technology of Communications, Faculty of Technology, University of Saïda Dr Tahar Moulay, P. O. Box 20000, Saïda, Algeria

    S. Kessair, Y. Benallou & B. S. Bouazza

  2. Laboratory Physico-Chemistry of Advanced Materials, Faculty of Sciences, University of Djillali Liabes, P. O. Box 22000, Sidi Bel Abbes, Algeria

    O. Arbouche, Y. Azzaz & M. Ameri

  3. Laboratoire d′Etudes Physico Chimiques, Faculty of Sciences, University of Saïda Dr Tahar Moulay, P. O. Box 20000, Saïda, Algeria

    K. Amara, M. Zemouli & M. Bekki

Authors
  1. S. Kessair
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  2. O. Arbouche
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  3. K. Amara
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  4. Y. Benallou
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  5. Y. Azzaz
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  6. M. Zemouli
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  7. M. Bekki
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  8. M. Ameri
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  9. B. S. Bouazza
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Correspondence to O. Arbouche.

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Kessair, S., Arbouche, O., Amara, K. et al. First principles prediction of a new high-pressure phase and transport properties of Mg2Si. Indian J Phys 90, 1403–1415 (2016). https://doi.org/10.1007/s12648-016-0876-z

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  • DOI: https://doi.org/10.1007/s12648-016-0876-z

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