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note
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46. Here, we adopted the experimental X-ray diffraction result. In any case, the presence of a small number of Sn vacancies in the structure is not expected to significantly alter the computational results and the analysis presented here (see text for a more detailed discussion).
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18
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0025446594
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For SCF calculations, a 26-56 k-point mesh was used in the irreducible wedge of the Brillouin zone (BZ) to achieve convergence in the total energy of better than 0.0001 Ryd
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First Principle FLAPW calculations were performed with the program WIEN97 written by BLAHA P., SCHWARZ K., LUITZ J., BLAHA P. et al., Comput. Phys. Commun., 59 (1990) 399. For SCF calculations, a 26-56 k-point mesh was used in the irreducible wedge of the Brillouin zone (BZ) to achieve convergence in the total energy of better than 0.0001 Ryd.
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The calculation of the total energy and Hellmann-Feynman forces employing the Perdew-Zunger exchange correlation potential (PERDEW J. P. and ZUNGER A., Phys. Rev. B, 23 (1981) 5048) were performed with the program VASP: KRESSE G. and FURTHMULLER J., Comp. Mater. Sci., 6 (1996) 15; Phys. Rev. B, 54 (1996) 11169. Norm-conserving pseudopotentials for Na, Si, Cs and Sn generated with cutoff radius of 1.76, 1.31, 2.83 and 1.57 Å, respectively, were used in the calculations. The phonon band structure calculations were performed on a single unit cell since the force constants were evaluated up to ten nearest neighbors and their values vanish rapidly with interatomic distances. The energy cutoff of the plane-wave expansion is 150 eV and a 4 × 4 × 4 Monkhorst-Pack k-point mesh was used for the BZ integration.
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The calculation of the total energy and Hellmann-Feynman forces employing the Perdew-Zunger exchange correlation potential (PERDEW J. P. and ZUNGER A., Phys. Rev. B, 23 (1981) 5048) were performed with the program VASP: KRESSE G. and FURTHMULLER J., Comp. Mater. Sci., 6 (1996) 15; Phys. Rev. B, 54 (1996) 11169. Norm-conserving pseudopotentials for Na, Si, Cs and Sn generated with cutoff radius of 1.76, 1.31, 2.83 and 1.57 Å, respectively, were used in the calculations. The phonon band structure calculations were performed on a single unit cell since the force constants were evaluated up to ten nearest neighbors and their values vanish rapidly with interatomic distances. The energy cutoff of the plane-wave expansion is 150 eV and a 4 × 4 × 4 Monkhorst-Pack k-point mesh was used for the BZ integration.
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-
The calculation of the total energy and Hellmann-Feynman forces employing the Perdew-Zunger exchange correlation potential (PERDEW J. P. and ZUNGER A., Phys. Rev. B, 23 (1981) 5048) were performed with the program VASP: KRESSE G. and FURTHMULLER J., Comp. Mater. Sci., 6 (1996) 15; Phys. Rev. B, 54 (1996) 11169. Norm-conserving pseudopotentials for Na, Si, Cs and Sn generated with cutoff radius of 1.76, 1.31, 2.83 and 1.57 Å, respectively, were used in the calculations. The phonon band structure calculations were performed on a single unit cell since the force constants were evaluated up to ten nearest neighbors and their values vanish rapidly with interatomic distances. The energy cutoff of the plane-wave expansion is 150 eV and a 4 × 4 × 4 Monkhorst-Pack k-point mesh was used for the BZ integration.
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