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2013 | 123 | 4 | 720-727
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Structural Stabilities and Elastic Constants of EuX (X = O, S, Se, and Te) Compounds at High Pressure

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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.
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author
  • School of Physics & Electronic Sciences, Guizhou Normal College, Guiyang 550018, China
author
  • School of Physics & Electronic Sciences, Guizhou Normal College, Guiyang 550018, China
author
  • School of Mathematics and Physics, Lanzhou Jiaotong University, Lanzhou 730070, China
author
  • National Key Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900, China
author
  • School of Physics & Electronic Sciences, Guizhou Normal College, Guiyang 550018, China
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bwmeta1.element.bwnjournal-article-appv123n414kz
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