Structural and vibrational stability of <i>M</i> and <i>Z</i> phases of silicon and germanium from first principles
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- A. Bautista-Hernández
- Facultad de Ingeniería, Benemérita Universidad Autónoma de Puebla 1 , Apdo. Postal J-39, Puebla, Pue. 72570, Mexico
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- T. Rangel
- Institute of Condensed Matter and Nanosciences (IMCN), Université Catholique de Louvain 2 , Chemin des Étoiles 8 bte L7.03.01, B-1348 Louvain-la-Neuve, Belgium
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- A. H. Romero
- CINVESTAV, Departamento de Materiales, Unidad Querétaro 4 , Querétaro 76230, Mexico
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- G.-M. Rignanese
- Institute of Condensed Matter and Nanosciences (IMCN), Université Catholique de Louvain 2 , Chemin des Étoiles 8 bte L7.03.01, B-1348 Louvain-la-Neuve, Belgium
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- M. Salazar-Villanueva
- Facultad de Ingeniería, Benemérita Universidad Autónoma de Puebla 1 , Apdo. Postal J-39, Puebla, Pue. 72570, Mexico
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- E. Chigo-Anota
- Facultad de Ingeniería Química, Benemérita Universidad Autónoma de Puebla 7 , Av. San Claudio y 18 Sur S/N Edificio106A, C.U. San Manuel, 72570 Puebla, Mexico
抄録
<jats:p>First-principles calculations were performed to investigate the structural feasibility of M and Z phases (novel monoclinic and orthorhombic structures recently reported for carbon) for silicon and germanium. The lattice parameters, bulk modulus, vibrational properties, and elastic constants are calculated using the local density approximation to describe the exchange-correlation energy, while the optical properties are calculated by using Many-Body Perturbation Theory in the G0W0 approximation. Our results indicate that silicon and germanium with the proposed crystal symmetries are elastically and vibrationally stable and are small band-gap semiconductors. We discuss the possible synthesis of such materials.</jats:p>
収録刊行物
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- Journal of Applied Physics
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Journal of Applied Physics 113 (19), 2013-05-15
AIP Publishing