Structural, elastic and mechanical properties of orthorhombic SrHfO3 under pressure from first-principles calculations
作者： Li-ping Feng , Zheng-tang Liu , Qi-jun Liu
DOI: 10.1016/J.PHYSB.2012.01.130
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摘要: Abstract Structural, elastic and mechanical properties of orthorhombic SrHfO3 under pressure have been investigated using the plane-wave ultrasoft pseudopotential technique based on first-principles density functional theory. The calculated equilibrium lattice parameters constants at zero are in good agreement with available experimental calculational values. parameters, total enthalpy, stability as a function were studied. With increasing pressure, volume decrease whereas enthalpy increases. Orthorhombic is mechanically stable low ( 52.9 GPa). bulk modulus, shear Young's modulus anisotropy analyzed. It found that has larger better ductility less than 0 GPa.
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