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

• Authors: B. Kong , Z. Zhou , X. Sun , L. Zhang , R. Ling-Hu
• Languages of publication: EN

Abstracts

EN

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 Θp_{D} are also successfully obtained for both B1 and B2 phases of EuX.

Keywords

EN

61.66.-f; 46.70.-p; 61.43.-j; 75.50.-y

Discipline

• 61.43.-j: Disordered solids(see also 81.05.Gc Amorphous semiconductors, 81.05.Kf Glasses, and 81.05.Rm Porous materials; granular materials in materials science; for photoluminescence of disordered solids, see 78.55.Mb and 78.55.Qr)
• 75.50.-y: Studies of specific magnetic materials
• 46.70.-p: Application of continuum mechanics to structures
• 61.66.-f: Structure of specific crystalline solids(for surface structure, see 68.35.B-)

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2013
• Volume: 123
• Issue: 4
• Pages: 720-727

Dates

published

2013-04

received

2012-06-07

(unknown)

2013-02-01

Contributors

author

B. Kong

• School of Physics & Electronic Sciences, Guizhou Normal College, Guiyang 550018, China

author

Z. Zhou

• School of Physics & Electronic Sciences, Guizhou Normal College, Guiyang 550018, China

author

X. Sun

• School of Mathematics and Physics, Lanzhou Jiaotong University, Lanzhou 730070, China

author

L. Zhang

• National Key Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900, China

author

R. Ling-Hu

• School of Physics & Electronic Sciences, Guizhou Normal College, Guiyang 550018, China

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Identifiers

DOI

10.12693/APhysPolA.123.720