- Tytuł:
- A First Principle Study of Antifluorite $Be_2X$ (X = C, Si) Polymorph
- Autorzy:
-
Yan, H.
Wei, Q.
Chang, S.
Guo, P. - Powiązania:
- https://bibliotekanauki.pl/articles/1505408.pdf
- Data publikacji:
- 2011-03
- Wydawca:
- Polska Akademia Nauk. Instytut Fizyki PAN
- Tematy:
-
71.15.Mb
71.20.Nr
78.20.Ci - Opis:
- The crystal structure, electronic, and mechanical properties of antifluorite $Be_2X$ (X = C, Si) are calculated using the first-principles method based on density functional theory. Our calculated lattice parameters at equilibrium volume are in good agreement with the experimental data and other theoretical calculations. In order to obtain further information, the mechanical properties including bulk modulus, shear modulus, Young's modulus, and Poisson's ratio are deduced from calculated elastic constants. Meanwhile, the sound velocity and Debye temperature are also predicted. The bonding nature in $Be_2X$ (X = C, Si) is a complex mixture of covalent and ionic characters.
- Źródło:
-
Acta Physica Polonica A; 2011, 119, 3; 442-446
0587-4246
1898-794X - Pojawia się w:
- Acta Physica Polonica A
- Dostawca treści:
- Biblioteka Nauki
Artykuł