Structural Stabilities and Elastic Constants of EuX (X = O, S, Se, and Te) Compounds at High Pressure

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.