Structural and elastic properties of LaTiO3 under pressure |
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Authors: | Chun-Mei LiuNi-Na Ge Yan Cheng Guang-Fu Ji |
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Institution: | a Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China b National Key Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900, China |
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Abstract: | We investigate the structural and elastic properties of LaTiO3 by the plane-wave pseudopotential density functional theory method. The lattice constants, bulk modulus and its pressure derivative are obtained. These properties in the equilibrium phase are well consistent with the available experimental data. The pressure dependence of the elastic constants, ductility, mechanical stabilities, sound velocity and Debye temperatures are investigated for the first time. From the ratio G/B, we conclude that LaTiO3 is ductile at 0 GPa and becomes more ductile at high pressure. In addition, the anisotropy factors for every symmetry plane and axis as well as linear bulk modulus at diverse pressures have been obtained. |
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Keywords: | Elastic properties Density functional theory LaTiO3 |
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