- Tytuł:
- Structural Stabilities and Elastic Constants of EuX (X = O, S, Se, and Te) Compounds at High Pressure
- Autorzy:
-
Kong, B.
Zhou, Z.
Sun, X.
Zhang, L.
Ling-Hu, R. - Powiązania:
- https://bibliotekanauki.pl/articles/1400144.pdf
- Data publikacji:
- 2013-04
- Wydawca:
- Polska Akademia Nauk. Instytut Fizyki PAN
- Tematy:
-
61.66.-f
46.70.-p
61.43.-j
75.50.-y - Opis:
- The structural stabilities, elastic properties and charge transfers of EuX (X = O, S, Se, Te) compounds as a function of pressure are investigated extensively using first-principles calculations. The ground-state parameters, such as lattice constants, bulk modulus are predicted and compared with the available data, our results are satisfactory. The calculated phase transition pressures from the NaCl-type (B1) structure to the CsCl-type (B2) structure for EuX (X = O, S, Se, Te) also accord with the experiments. Particularly, the elastic constants of EuX (X = O, S, Se, Te) under zero pressure and high pressure are simulated appropriately for the first time via density functional theory. The softening behaviors of the elastic shear modulus $C_{44}$ under pressure for the B1 phase of EuX (X = O, S, Se, Te) are captured, which should be responsible for the pressure-induced structural phase transition in the EuX system. It is also suggested that the softening behavior might be induced partly by the p → d and f → d electron transfers of Eu atom under pressure. In addition, the aggregate elastic modulus (B, G, E), Poisson's ratio (σ), Debye temperature $\Theta p_{D}$ are also successfully obtained for both B1 and B2 phases of EuX.
- Źródło:
-
Acta Physica Polonica A; 2013, 123, 4; 720-727
0587-4246
1898-794X - Pojawia się w:
- Acta Physica Polonica A
- Dostawca treści:
- Biblioteka Nauki
Artykuł